Gaussian 09 GINC-KIMIK2019 CBGUSER 000073136 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20094.inp" -scrdir="/scratch/" chk=000073136.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073136 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 12 4 12 5 12 5 6 7 8 10 9 11 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.2257 1.2975 1.3871 1.2974 1.3873 1.4945 1.4597 1.4597 1.3949 1.3948 1.4005 1.4005 1.3949 1.0852 1.3949 1.0856 1.3949 1.0868 1.395 1.0872 1.3948 1.0862 1.3948 1.0861 1.3949 1.0862 1.3948 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 4 4 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 2 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 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 18 18 18 12 12 5 6 6 4 7 7 8 10 10 9 11 11 13 19 19 14 20 20 15 21 21 16 22 22 2 3 3 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 104.8013 104.7889 108.4723 123.9272 127.558 108.4912 123.9239 127.5421 120.0029 119.9932 120.0039 120.4083 120.3836 119.2081 119.9952 122.2127 117.5305 120.3984 121.8769 117.4713 119.9983 121.1006 118.9005 120.391 120.7787 118.8296 123.3255 123.3228 113.3517 120.0047 120.0201 119.9618 119.9992 120.0203 119.9675 120.0004 120.008 119.9916 120.0009 120.008 119.991 119.9975 120.0 120.0019 120.0023 120.0002 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 12 12 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 12 12 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 1 3 4 7 1 2 3 7 3 7 8 10 8 10 9 11 9 11 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 2.4653 -175.3194 178.9608 -1.0529 2.4606 -175.3168 178.9424 -1.0439 -3.3159 174.358 174.3654 -7.9607 147.3551 -32.6315 -29.9941 150.0193 147.3445 -32.6345 -29.9967 150.0243 -179.9867 -6.0083 -0.0001 173.9783 179.9943 -0.3056 0.0077 179.7078 -179.9803 -5.9101 -0.001 174.0692 179.9937 -0.2936 0.0144 179.7271 -0.0016 178.6657 -174.2573 4.41 -0.0043 178.6857 -174.3296 4.3603 -0.0137 -179.9988 -179.7203 0.2945 -0.0225 179.9993 -179.7408 0.281 -0.0043 179.7035 -178.6724 1.0355 -0.0038 179.7094 -178.6945 1.0187 0.0119 -179.6959 179.9971 0.2893 0.0172 -179.696 179.9954 0.2822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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= 8256 NPrTT= 43186 LenC2= 7553 LenP2D= 25494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.93D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01243 0.01299 0.01475 0.01770 0.01848 0.01873 0.01901 0.02105 0.02121 0.02133 0.02137 0.02148 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02192 0.02297 0.02633 0.03832 0.15310 0.15912 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.21756 0.21998 0.22000 0.22005 0.23291 0.23455 0.23520 0.24926 0.24961 0.24978 0.25000 0.25080 0.29838 0.32961 0.34974 0.35143 0.35189 0.35258 0.35261 0.35265 0.35267 0.35277 0.35309 0.35353 0.36782 0.37004 0.41752 0.41915 0.42184 0.42322 0.44841 0.46038 0.46213 0.46361 0.46442 0.46476 0.46488 0.46619 0.47749 0.49495 0.63367 0.69842 0.87731 RFO step: Lambda=-1.14312103D-06. 1 2 3 0.00113067 0.00000108 0.00000000 0.00000118 0.00000059 0.00000059 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 2.34387 2.50668 2.79144 2.50666 2.79140 2.94670 2.77687 2.77689 2.69242 2.69471 2.69242 2.69474 2.66527 2.06720 2.66530 2.06718 2.65851 2.06825 2.65856 2.06824 2.67261 2.06941 2.67258 2.06940 2.67814 2.06937 2.67815 2.06938 2.07025 2.07025 1.83745 1.83747 1.90612 2.12341 2.25208 1.90614 2.12348 2.25196 2.12997 2.07177 2.07893 2.12978 2.07196 2.07894 2.09799 2.09744 2.08722 2.09797 2.09753 2.08715 2.10122 2.06693 2.11503 2.10120 2.06692 2.11505 2.17366 2.17365 1.93588 2.09861 2.08878 2.09579 2.09862 2.08877 2.09578 2.09652 2.09181 2.09483 2.09651 2.09180 2.09484 2.09273 2.09515 2.09527 2.09274 2.09516 2.09525 0.04427 -3.04199 3.12350 -0.01934 0.04361 -3.04211 3.12211 -0.01824 -0.05992 3.02045 3.02104 -0.18178 2.55824 -0.50652 -0.51607 2.70235 2.55869 -0.50628 -0.51497 2.70325 -3.07581 0.03052 -0.01136 3.09497 3.09494 -0.04217 0.02789 -3.10922 -3.07617 0.03018 -0.01150 3.09485 3.09521 -0.04193 0.02797 -3.10916 -0.01129 3.12443 -3.11783 0.01789 -0.01123 3.12449 -3.11779 0.01793 -0.02172 3.12854 3.11526 -0.01767 -0.02168 3.12857 3.11533 -0.01761 0.01772 -3.13264 -3.11798 0.01484 0.01778 -3.13264 -3.11792 0.01485 -0.00119 -3.13401 3.13172 -0.00110 -0.00130 -3.13407 3.13162 -0.00115 0.00027 0.00021 0.00030 0.00021 0.00030 -0.00007 0.00013 0.00011 0.00008 -0.00007 0.00007 -0.00008 0.00009 0.00001 0.00008 0.00001 0.00011 0.00003 0.00010 0.00003 0.00007 0.00002 0.00008 0.00002 0.00006 0.00001 0.00006 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00006 -0.00006 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00005 0.00005 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00007 0.00003 0.00008 0.00001 0.00003 -0.00007 -0.00007 0.00000 -0.00002 0.00006 0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00005 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 0.00004 -0.00005 0.00004 -0.00009 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00004 -0.00005 0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00015 0.00013 -0.00008 -0.00005 0.00017 0.00012 -0.00005 -0.00008 -0.00022 -0.00016 -0.00019 -0.00013 0.00001 0.00026 -0.00002 0.00023 0.00001 0.00028 -0.00005 0.00021 0.00017 0.00029 -0.00008 0.00004 -0.00013 -0.00013 0.00011 0.00011 0.00018 0.00030 -0.00009 0.00003 -0.00013 -0.00014 0.00012 0.00012 -0.00001 0.00001 -0.00012 -0.00011 0.00000 0.00001 -0.00012 -0.00011 -0.00007 -0.00005 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 0.00005 0.00001 0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00009 0.00019 0.00128 0.00018 0.00129 -0.00054 0.00052 0.00043 0.00033 -0.00005 0.00030 -0.00010 0.00043 0.00007 0.00038 0.00008 0.00041 0.00014 0.00038 0.00015 0.00036 0.00012 0.00037 0.00011 0.00033 0.00010 0.00033 0.00010 0.00017 0.00017 -0.00037 -0.00041 0.00041 -0.00019 -0.00012 0.00041 -0.00016 -0.00010 -0.00035 0.00024 0.00012 -0.00034 0.00025 0.00011 -0.00015 0.00045 -0.00030 -0.00013 0.00040 -0.00027 0.00011 0.00041 -0.00051 0.00012 0.00037 -0.00048 0.00011 0.00012 -0.00023 0.00005 -0.00007 0.00002 0.00005 -0.00008 0.00004 -0.00010 0.00010 0.00001 -0.00009 0.00007 0.00003 -0.00001 0.00007 -0.00006 -0.00004 0.00009 -0.00005 0.00118 -0.00059 -0.00349 0.00095 0.00351 0.00080 0.00150 -0.00294 -0.00322 -0.00025 -0.00128 0.00169 0.00105 0.00082 -0.00112 -0.00134 0.00158 0.00124 -0.00173 -0.00208 0.00070 0.00086 0.00093 0.00109 -0.00069 -0.00033 -0.00089 -0.00054 0.00063 0.00076 0.00097 0.00111 -0.00061 -0.00028 -0.00092 -0.00059 -0.00040 -0.00011 -0.00057 -0.00028 -0.00042 -0.00016 -0.00057 -0.00030 0.00032 0.00031 -0.00005 -0.00006 0.00032 0.00031 -0.00002 -0.00003 -0.00019 0.00003 -0.00048 -0.00026 -0.00019 0.00004 -0.00046 -0.00023 0.00023 0.00001 0.00024 0.00002 0.00024 0.00001 0.00026 0.00003 -0.00001 0.00014 0.00132 0.00013 0.00132 -0.00063 0.00050 0.00041 0.00029 -0.00008 0.00027 -0.00012 0.00039 0.00005 0.00034 0.00006 0.00037 0.00013 0.00033 0.00014 0.00032 0.00010 0.00033 0.00010 0.00029 0.00009 0.00029 0.00009 0.00015 0.00015 -0.00037 -0.00041 0.00043 -0.00015 -0.00018 0.00043 -0.00012 -0.00015 -0.00037 0.00024 0.00012 -0.00035 0.00025 0.00011 -0.00014 0.00043 -0.00028 -0.00013 0.00039 -0.00026 0.00010 0.00038 -0.00048 0.00011 0.00035 -0.00046 0.00013 0.00014 -0.00028 0.00004 -0.00006 0.00002 0.00004 -0.00007 0.00003 -0.00010 0.00010 0.00000 -0.00009 0.00008 0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00008 -0.00005 0.00133 -0.00046 -0.00357 0.00090 0.00368 0.00091 0.00145 -0.00302 -0.00344 -0.00040 -0.00147 0.00156 0.00106 0.00108 -0.00114 -0.00112 0.00160 0.00152 -0.00179 -0.00186 0.00087 0.00115 0.00086 0.00114 -0.00082 -0.00047 -0.00078 -0.00043 0.00080 0.00106 0.00089 0.00114 -0.00074 -0.00042 -0.00080 -0.00048 -0.00040 -0.00010 -0.00069 -0.00039 -0.00043 -0.00014 -0.00069 -0.00041 0.00025 0.00025 -0.00011 -0.00010 0.00025 0.00025 -0.00008 -0.00008 -0.00014 0.00004 -0.00045 -0.00026 -0.00014 0.00005 -0.00042 -0.00023 0.00022 0.00003 0.00021 0.00003 0.00023 0.00004 0.00022 0.00004 2.34386 2.50682 2.79276 2.50680 2.79273 2.94607 2.77736 2.77730 2.69272 2.69463 2.69269 2.69461 2.66566 2.06725 2.66564 2.06724 2.65888 2.06838 2.65889 2.06838 2.67292 2.06951 2.67291 2.06950 2.67843 2.06946 2.67844 2.06947 2.07040 2.07041 1.83709 1.83706 1.90654 2.12326 2.25190 1.90656 2.12335 2.25181 2.12960 2.07202 2.07905 2.12943 2.07221 2.07905 2.09785 2.09787 2.08694 2.09785 2.09792 2.08689 2.10131 2.06732 2.11454 2.10131 2.06727 2.11460 2.17379 2.17379 1.93560 2.09865 2.08872 2.09581 2.09866 2.08870 2.09581 2.09642 2.09191 2.09483 2.09642 2.09188 2.09486 2.09272 2.09522 2.09521 2.09271 2.09525 2.09520 0.04560 -3.04246 3.11993 -0.01845 0.04729 -3.04119 3.12356 -0.02126 -0.06336 3.02004 3.01957 -0.18022 2.55930 -0.50544 -0.51721 2.70123 2.56029 -0.50476 -0.51675 2.70139 -3.07494 0.03167 -0.01051 3.09611 3.09412 -0.04264 0.02711 -3.10964 -3.07537 0.03124 -0.01061 3.09600 3.09447 -0.04234 0.02717 -3.10964 -0.01170 3.12433 -3.11853 0.01750 -0.01165 3.12435 -3.11848 0.01752 -0.02148 3.12879 3.11515 -0.01777 -0.02143 3.12882 3.11525 -0.01769 0.01758 -3.13260 -3.11843 0.01458 0.01764 -3.13260 -3.11834 0.01462 -0.00097 -3.13398 3.13193 -0.00107 -0.00108 -3.13403 3.13184 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000062 0.003704 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.786372e-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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 12 4 12 5 12 5 6 7 8 10 9 11 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.2403 1.3265 1.4772 1.3265 1.4771 1.5593 1.4695 1.4695 1.4248 1.426 1.4248 1.426 1.4104 1.0939 1.4104 1.0939 1.4068 1.0945 1.4068 1.0945 1.4143 1.0951 1.4143 1.0951 1.4172 1.0951 1.4172 1.0951 1.0955 1.0955 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 2 2 5 3 3 4 4 4 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 2 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 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 18 18 18 12 12 5 6 6 4 7 7 8 10 10 9 11 11 13 19 19 14 20 20 15 21 21 16 22 22 2 3 3 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 105.2784 105.2793 109.2125 121.6622 129.0346 109.2136 121.6662 129.0276 122.0383 118.7038 119.114 122.0275 118.7148 119.1145 120.2059 120.1745 119.589 120.2051 120.1793 119.585 120.3908 118.4265 121.1822 120.39 118.4258 121.1837 124.5414 124.5409 110.9177 120.2412 119.6781 120.0798 120.2421 119.6779 120.0791 120.1216 119.8517 120.0249 120.1213 119.8513 120.0255 119.9046 120.0433 120.0502 119.905 120.044 120.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 12 12 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 12 12 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 1 3 4 7 1 2 3 7 3 7 8 10 8 10 9 11 9 11 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 2.5366 -174.2934 178.9633 -1.1083 2.4985 -174.2999 178.8835 -1.0449 -3.433 173.059 173.093 -10.415 146.5764 -29.0212 -29.5689 154.8335 146.602 -29.0076 -29.5053 154.885 -176.2312 1.7486 -0.651 177.3287 177.3268 -2.4163 1.5981 -178.1449 -176.2515 1.7294 -0.6589 177.322 177.3425 -2.4022 1.6027 -178.1419 -0.6471 179.0167 -178.6387 1.0251 -0.6432 179.0202 -178.6361 1.0273 -1.2447 179.2519 178.4912 -1.0123 -1.2421 179.2538 178.4954 -1.0087 1.0152 -179.4873 -178.6473 0.8502 1.0185 -179.4873 -178.6435 0.8508 -0.0682 -179.5656 179.4344 -0.063 -0.0746 -179.5689 179.4286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301001 0.000000 2.301124 2.318170 0.000000 3.303490 1.297466 2.268617 0.000000 3.303372 2.268422 1.297373 1.494505 0.000000 4.669398 2.434820 3.674649 1.459718 2.650268 0.000000 4.669282 3.674377 2.434665 2.650049 1.459676 3.277682 0.000000 5.705785 3.620878 4.326004 2.472421 3.130157 1.394902 3.203463 0.000000 5.715728 4.336894 3.629639 3.140930 2.482213 3.212926 1.400470 2.907996 0.000000 5.232846 2.954432 4.712055 2.472179 3.841157 1.394760 4.550485 2.415966 4.307522 0.000000 5.243824 4.722023 2.965130 3.849974 2.481899 4.557231 1.400461 4.302694 2.415941 5.884959 0.000000 1.225740 1.387084 1.387254 2.127663 2.127551 3.547819 3.547698 4.531046 4.541272 4.274554 4.285428 0.000000 6.992043 4.805580 5.712010 3.751819 4.505920 2.415950 4.443659 1.394864 3.850038 2.789696 5.488557 5.844579 0.000000 7.002398 5.722970 4.815403 4.516833 3.762472 4.453991 2.425692 3.855093 1.394881 5.495856 2.789762 5.855189 4.500347 0.000000 6.611803 4.325728 6.009673 3.751671 5.025904 2.415877 5.494562 2.789697 4.992010 1.394879 6.800226 5.648086 2.415903 5.966111 0.000000 6.622916 6.020093 4.336651 5.035723 3.762287 5.502972 2.425669 4.991695 2.789645 6.803062 1.394967 5.659133 5.962591 2.415882 7.544267 0.000000 7.380321 5.088675 6.428699 4.249410 5.294746 2.789693 5.450691 2.415941 4.801524 2.416044 6.632411 6.312269 1.394758 5.533470 1.394922 7.179934 0.000000 7.391175 6.439569 5.099384 5.305443 4.260570 5.460529 2.800894 4.805382 2.415888 6.638309 2.416048 6.323277 5.533323 1.394757 7.182734 1.394831 6.698299 0.000000 5.723192 3.916153 4.070929 2.727685 2.891429 2.176513 2.679344 1.085187 2.606435 3.411893 3.522957 4.542295 2.126639 3.409656 3.871146 4.152344 3.380292 4.104851 0.000000 5.733372 4.082084 3.924196 2.901940 2.735702 2.688501 2.178433 2.606027 1.085585 3.528877 3.412669 4.552493 3.402958 2.126326 4.152210 3.871530 4.099395 3.380237 2.734615 0.000000 4.839022 2.731651 4.748548 2.706506 4.117970 2.166225 5.044616 3.408151 4.932084 1.086818 6.388127 4.057967 3.876362 6.196776 2.142936 7.408269 3.393408 7.326500 4.326162 4.131491 0.000000 4.850942 4.758676 2.742416 4.126275 2.714632 5.050965 2.168297 4.925951 3.408952 6.387123 1.087182 4.069346 6.188936 3.876773 7.404914 2.142548 7.320275 3.393240 4.123474 4.328055 6.798886 0.000000 7.838096 5.733399 6.396155 4.624736 5.167428 3.400302 4.862941 2.154377 4.204993 3.875692 5.713632 6.673681 1.086155 4.552664 3.399866 5.973923 2.153661 5.452478 2.441064 3.944202 4.962351 6.448378 0.000000 7.848065 6.406830 5.742687 5.178016 4.634685 4.873462 3.408994 4.213101 2.154388 5.723217 3.875754 6.683853 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407923 0.000000 2.407899 2.433522 0.000000 3.419965 1.326479 2.356355 0.000000 3.419941 2.356346 1.326469 1.559328 0.000000 4.782168 2.442368 3.774193 1.469456 2.734402 0.000000 4.782147 3.774135 2.442415 2.734333 1.469466 3.416380 0.000000 5.874783 3.680374 4.479354 2.531906 3.266186 1.424768 3.416966 0.000000 5.874546 4.478826 3.680401 3.265597 2.531784 3.416083 1.424769 3.173779 0.000000 5.298998 2.914687 4.820024 2.491081 3.951022 1.425978 4.734720 2.457724 4.589670 0.000000 5.299332 4.820328 2.914943 3.951257 2.491245 4.735101 1.425993 4.590966 2.457744 6.096257 0.000000 1.240322 1.477166 1.477146 2.230296 2.230285 3.650636 3.650658 4.692467 4.692389 4.343453 4.343683 0.000000 7.143878 4.844655 5.879950 3.815512 4.665594 2.457883 4.711895 1.410402 4.206024 2.828324 5.848350 5.997626 0.000000 7.143799 5.879482 4.844825 4.665045 3.815452 4.710969 2.457884 4.205921 1.410414 5.846924 2.828334 5.997666 4.999311 0.000000 6.680713 4.294793 6.140250 3.787312 5.163234 2.458113 5.730952 2.831282 5.343257 1.406824 7.083279 5.729379 2.450967 6.427202 0.000000 6.681104 6.140436 4.295139 5.163304 3.787451 5.731052 2.458137 5.344318 2.831305 7.082961 1.406849 5.729662 6.428463 2.450963 7.922505 0.000000 7.495204 5.096531 6.590171 4.307335 5.457152 2.839557 5.724895 2.449217 5.185431 2.447190 6.981411 6.437064 1.414283 6.060881 1.417212 7.641250 0.000000 7.495394 6.590007 5.096828 5.456878 4.307373 5.724425 2.839565 5.185866 2.449228 6.980461 2.447208 6.437250 6.061483 1.414271 7.640537 1.417213 7.239922 0.000000 5.909189 3.995076 4.197083 2.770618 2.976538 2.189385 2.812239 1.093915 2.718579 3.452615 3.774510 4.708735 2.170146 3.614449 3.924856 4.449731 3.436905 4.384834 0.000000 5.908777 4.196301 3.995047 2.975707 2.770483 2.810779 2.189428 2.717882 1.093904 3.772629 3.452654 4.708591 3.613825 2.170106 4.448022 3.924866 4.383701 3.436874 2.656455 0.000000 4.819008 2.615269 4.786828 2.673147 4.166338 2.171900 5.162806 3.441133 5.158970 1.094470 6.511157 4.039699 3.922395 6.481434 2.184362 7.595795 3.447011 7.586868 4.347119 4.357199 0.000000 4.819552 4.787455 2.615539 4.166864 2.673379 5.163588 2.171904 5.160572 3.441142 6.511619 1.094467 4.040013 6.483184 3.922402 7.596583 2.184398 7.588228 3.447037 4.359233 4.347158 6.823524 0.000000 8.010559 5.790979 6.577603 4.699600 5.335634 3.448166 5.145257 2.172070 4.558686 3.923250 6.116281 6.845647 1.095083 5.086155 3.444155 6.503132 2.179884 6.044199 2.492812 4.123994 5.017165 6.797723 0.000000 8.010378 6.576939 5.791129 5.334904 4.699503 5.143946 3.448166 4.558055 2.172078 6.114385 3.923258 6.845644 5.085524 1.095081 6.501263 3.444144 6.042935 2.179864 4.124097 2.492749 6.795573 5.017170 5.086178 0.000000 7.270614 4.964924 6.988415 4.660459 6.095405 3.449330 6.733523 3.926346 6.324963 2.170708 8.107791 6.427982 3.443379 7.399450 1.095065 8.961294 2.181918 8.652367 5.019883 5.374749 2.518665 8.604564 4.349464 7.408462 0.000000 7.271171 6.988767 4.965320 6.095611 4.660639 6.733824 3.449355 6.326229 3.926370 8.107694 2.170728 6.428343 7.400973 3.443378 8.961550 1.095067 8.653361 2.181927 5.376604 5.019893 8.603969 2.518707 7.410621 4.349454 10.010075 0.000000 8.564331 6.165237 7.681215 5.402730 6.534015 3.935083 6.724453 3.440992 6.087401 3.438931 7.949628 7.523016 2.179862 6.828964 2.182574 8.517070 1.095530 8.017942 4.339443 5.280006 4.354090 8.591674 2.511666 6.684517 2.513753 9.516987 0.000000 8.564569 7.681032 6.165572 6.533708 5.402771 6.723895 3.935093 6.087714 3.441009 7.948559 3.438946 7.523234 6.829448 2.179860 8.516208 2.182564 8.017806 1.095531 5.280997 4.339405 8.590193 4.354114 6.685697 2.511654 9.515816 2.513748 8.713820 0.000000 0.5011517 0.3663841 0.2223813 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= 197 197 197 197 197 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 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= 8256 NPrTT= 43186 LenC2= 7486 LenP2D= 25101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.972779553045 -761.005315743008 -0.032536189963 -760.832690222073 0.172625520934 -761.005570509543 -0.172880287470 -761.214177327099 -0.208606817556 -761.244618067017 -0.030440739919 -761.257945289832 -0.013327222815 -761.259355336352 -0.001410046519 -761.259671655274 -0.000316318923 -761.259705938258 -0.000034282984 -761.259709527829 -0.000003589570 -761.259862585261 -0.000153057432 -761.259862762214 -0.000000176953 -761.259862754048 0.000000008166 -761.259862950547 -0.000000196500 -761.259863013691 -0.000000063143 -761.259863019072 -0.000000005381 -761.259863019190 -0.000000000118 -761.259863019226 -0.000000000036 -761.259863019252 -0.000000000025 -761.259863019 20 7.589684965499e+02 -4.112127386319e+03 1.421608256928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96998122e-02 -3.41612770e+00 7.08433432e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000334440 0.044994024 -0.000002112 0.055117148 -0.001458318 -0.002757014 -0.055281408 -0.000327435 0.002798338 0.020116946 -0.032968886 -0.000524071 -0.021063272 -0.033516486 0.000503635 -0.016353743 0.018189530 -0.004187031 0.011517940 0.011745940 0.003745822 -0.003587542 -0.014297176 0.017150333 0.004293873 -0.009974013 -0.015534925 0.017076843 0.004855081 -0.009442374 -0.012784001 0.007089503 0.008183165 0.000285036 0.037448296 -0.000029697 -0.003265827 -0.007365981 0.006650607 0.003046017 -0.006581300 -0.006178413 0.008538537 0.004125928 -0.006052163 -0.007547713 0.004400344 0.005663608 0.007166355 -0.012274812 0.000350119 -0.007375252 -0.012204895 -0.000364616 -0.005957450 0.002139993 -0.000452981 0.005910631 0.001875866 0.000388394 -0.002133611 0.006479290 -0.001012042 0.002079788 0.006311213 0.001075104 -0.002078115 -0.004658844 0.003289141 0.002082857 -0.004611645 -0.003307330 0.005306813 0.000525324 -0.002781355 -0.005303088 0.000724158 0.002834640 0.003958655 -0.005328810 0.000224142 -0.004100856 -0.005335889 -0.000230924 0.055281408 0.013930933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.283101580136 -761.283175724814 -0.000074144678 -761.283164279065 0.000011445749 -761.283177424360 -0.000013145294 -761.283177806542 -0.000000382182 -761.283177854558 -0.000000048016 -761.283177864126 -0.000000009569 -761.283177864763 -0.000000000637 -761.283177864823 -0.000000000060 -761.283177864822 0.000000000000 -761.283177865 10 7.575544082063e+02 -4.051427835061e+03 1.392204312812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782949 -14.019195 -14.019191 -10.030173 -9.986229 -9.986165 -9.948792 -9.948782 -9.936501 -9.936492 -9.935652 -9.935646 -9.932330 -9.932326 -9.931056 -9.931044 -9.930645 -9.930637 -0.991228 -0.920998 -0.831390 -0.806268 -0.797116 -0.728194 -0.708405 -0.702653 -0.699976 -0.639766 -0.595442 -0.579790 -0.567676 -0.554936 -0.525808 -0.511531 -0.493991 -0.478399 -0.446312 -0.441228 -0.430147 -0.420774 -0.412487 -0.411514 -0.402472 -0.398753 -0.396929 -0.379455 -0.359622 -0.357802 -0.336539 -0.336338 -0.328621 -0.325626 -0.320062 -0.296680 -0.259041 -0.254545 -0.252856 -0.249409 -0.247610 -0.241748 -0.223768 -0.159596 -0.090574 -0.066674 -0.056500 -0.053252 0.000596 0.006022 0.074057 0.079378 0.080506 0.081673 0.102942 0.112706 0.113118 0.117790 0.122051 0.125596 0.139394 0.145162 0.148825 0.155121 0.172532 0.177479 0.187295 0.191136 0.197843 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22.753328 31.500112 31.546884 41.495475 29.116586 22.044895 22.045729 15.955618 15.953790 15.951498 15.953076 15.953905 15.953613 15.954424 15.955825 15.956130 15.955424 15.955794 15.953935 15.954489 15.955612 15.955613 2.507072 1.992594 1.985968 1.498233 1.630466 1.608558 1.695295 1.606289 1.629989 1.759143 1.616140 1.416908 1.481525 1.663685 1.461987 1.742489 1.105769 1.234890 1.511208 1.448588 1.317632 1.471549 1.357360 1.378933 1.356850 1.207749 1.208329 2.237274 1.033224 1.169131 1.468635 1.466444 1.382444 1.369069 1.436318 1.385033 1.541618 1.484909 1.380991 1.938281 1.644942 1.382726 2.035011 1.797759 1.519847 1.368466 1.453734 1.557527 2.260466 1.829731 1.648368 1.785605 1.336939 1.206744 1.439668 1.215857 1.710810 1.289492 1.223060 1.215491 1.389513 1.376250 1.428128 2.308034 1.632337 1.018558 1.727573 1.213939 0.977173 1.236045 1.653703 1.336575 1.245608 1.261069 1.365505 1.538005 1.452885 1.468342 1.781241 1.474694 1.619793 1.496996 1.354052 1.397048 2.017678 1.471180 2.004368 1.572588 1.779047 1.921692 1.569752 1.547843 1.689064 1.560696 1.507550 1.695856 1.907952 1.953541 1.820048 1.960671 1.984587 2.306350 1.862209 2.273728 2.090552 1.947252 1.993803 2.815767 1.987251 1.813301 1.754282 2.611410 2.642605 2.032548 2.637062 2.363561 2.230848 1.685463 2.913270 1.951968 2.824095 2.173963 2.499093 2.119681 2.239579 2.275713 2.214215 2.075064 2.263223 2.562946 2.515354 2.478611 2.075382 2.391355 2.672037 2.568709 2.735496 2.872812 2.850223 2.915141 2.831410 2.833379 2.690494 2.915964 2.882587 2.915254 3.035386 2.947640 2.974657 2.631395 2.602606 2.578278 2.607098 3.212544 2.928861 2.722196 2.726458 2.723013 2.733471 3.973080 2.916400 3.015111 4.136847 5.068418 57.413661 57.405439 57.401530 57.416982 57.405567 57.406825 57.408073 57.401902 57.399207 57.395194 57.398182 57.386717 57.399520 57.379693 57.381116 80.070812 80.067199 105.846503 7.575544082063D+02 PT1640.900S Wed Jun 7 07:43:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.087799 -0.028383 -0.027685 -0.039512 -0.038341 0.371893 0.366851 -0.373286 -0.371097 -0.383916 -0.382906 -0.169614 -0.245658 -0.244871 -0.233126 -0.232503 -0.235450 -0.234693 0.286022 0.284078 0.280838 0.279594 0.243014 0.243107 0.243477 0.243484 0.243205 0.243275 0.00000 -9.98616 -9.94879 -9.94878 -9.93650 -9.93649 -9.93565 -9.93565 -9.93233 -9.93233 -9.93106 -9.93104 -9.93065 -9.93064 -0.99123 -0.92100 -0.83139 -0.80627 -0.79712 -0.72819 -0.70840 -0.70265 -0.69998 -0.63977 -0.59544 -0.57979 -0.56768 -0.55494 -0.52581 -0.51153 -0.49399 -0.47840 -0.44631 -0.44123 -0.43015 -0.42077 -0.41249 -0.41151 -0.40247 -0.39875 -0.39693 -0.37946 -0.35962 -0.35780 -0.33654 -0.33634 -0.32862 -0.32563 -0.32006 -0.29668 -0.25904 -0.25454 -0.25286 -0.24941 -0.24761 -0.24175 -0.22377 -0.15960 -0.09057 -0.06667 -0.05650 -0.05325 0.00060 0.00602 0.07406 0.07938 0.08051 0.08167 0.10294 0.11271 0.11312 0.11779 0.12205 0.12560 0.13939 0.14516 0.14882 0.15512 0.17253 0.17748 0.18729 0.19114 0.19784 0.20713 0.21999 0.22264 0.23715 0.24149 0.25472 0.26192 0.26486 0.27097 0.27487 0.27586 0.29801 0.30210 0.30683 0.30823 0.31726 0.31802 0.32691 0.34343 0.34425 0.34886 0.35200 0.35560 0.36529 0.36738 0.36906 0.37280 0.37495 0.39101 0.40180 0.40929 0.41278 0.41542 0.42415 0.42663 0.44045 0.44813 0.46135 0.47219 0.47542 0.48083 0.48942 0.50064 0.50481 0.53538 0.54677 0.55023 0.56777 0.57735 0.59699 0.59924 0.60635 0.61685 0.61710 0.64961 0.65236 0.65685 0.66759 0.67232 0.68357 0.71565 0.71727 0.76593 0.77884 0.80189 0.81994 0.86287 0.87419 0.88898 0.90113 0.91853 0.92480 0.93594 0.94060 0.95829 0.97885 0.98336 1.02592 1.04932 1.05681 1.10397 1.10776 1.14910 1.17016 1.18026 1.18623 1.23469 1.27257 1.30884 1.33049 1.39105 1.47614 1.47639 1.48307 1.62173 22.24785 22.39339 22.41262 22.48399 22.52458 22.53344 22.54773 22.58058 22.60165 22.65549 22.66154 22.67727 22.68228 22.75197 22.75333 31.50011 31.54688 41.49548 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78295 -14.01920 -14.01919 -10.03017 -9.98623 -9.98616 -9.94879 -9.94878 -9.93650 -9.93649 -9.93565 -9.93565 -9.93233 -9.93233 -9.93106 -9.93104 -9.93065 -9.93064 -0.99123 -0.92100 -0.83139 -0.80627 -0.79712 -0.72819 -0.70840 -0.70265 -0.69998 -0.63977 -0.59544 -0.57979 -0.56768 -0.55494 -0.52581 -0.51153 -0.49399 -0.47840 -0.44631 -0.44123 -0.43015 -0.42077 -0.41249 -0.41151 -0.40247 -0.39875 -0.39693 -0.37946 -0.35962 -0.35780 -0.33654 -0.33634 -0.32862 -0.32563 -0.32006 -0.29668 -0.25904 -0.25454 -0.25286 -0.24941 -0.24761 -0.24175 -0.22377 -0.15960 -0.09057 -0.06667 -0.05650 -0.05325 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85906 0.99126 0.83388 1.34596 1.07441 0.93189 0.40979 0.19277 0.32680 1.15997 0.83002 0.90092 0.81662 1.08501 0.93990 0.83581 0.26917 -0.01918 0.27738 1.15997 0.83002 0.90092 0.81657 1.08250 0.94241 0.83582 0.26663 -0.01667 0.27739 1.17452 0.81365 0.77346 0.49851 0.89750 0.91229 0.71720 0.05343 -0.07523 0.23752 1.17452 0.81365 0.77346 0.49855 0.89838 0.91141 0.71721 0.05172 -0.07342 0.23748 1.17434 0.81383 0.75377 0.45410 0.89732 0.89003 0.82475 -0.10761 -0.10778 0.07269 1.17434 0.81383 0.75377 0.45414 0.89742 0.89007 0.82460 -0.10840 -0.10760 0.07320 1.17440 0.81392 0.75448 0.57061 0.92534 0.87718 0.80215 0.17901 0.06614 0.20068 1.17440 0.81392 0.75448 0.57065 0.92633 0.87642 0.80193 0.17786 0.06709 0.20083 1.17441 0.81397 0.75680 0.56556 0.87966 0.92406 0.79630 0.07592 0.14954 0.21634 1.17441 0.81397 0.75680 0.56559 0.88049 0.92348 0.79604 0.07404 0.15143 0.21633 1.17468 0.81393 0.81260 0.31987 0.83855 0.88173 0.72327 0.26959 0.06596 0.17548 1.17441 0.81414 0.75521 0.52607 0.89119 0.90618 0.81073 -0.00397 0.15859 0.20130 1.17441 0.81414 0.75520 0.52609 0.89179 0.90580 0.81051 -0.00616 0.16069 0.20142 1.17441 0.81413 0.75510 0.53754 0.91870 0.88570 0.80220 0.16078 -0.00223 0.18369 1.17441 0.81413 0.75510 0.53755 0.91948 0.88513 0.80198 0.15946 -0.00118 0.18396 1.17445 0.81413 0.75913 0.54258 0.90345 0.90311 0.78440 0.08426 0.11087 0.15219 1.17445 0.81413 0.75913 0.54257 0.90480 0.90198 0.78419 0.08551 0.10932 0.15248 0.51480 0.21729 0.51480 0.21726 0.51043 0.21228 0.51043 0.21227 0.51491 0.24712 0.51491 0.24712 0.51461 0.24671 0.51461 0.24671 0.51488 0.24712 0.51488 0.24712 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.098415 -0.095620 -0.095567 -0.002848 -0.002950 0.334545 0.334627 -0.363909 -0.363905 -0.352558 -0.352570 -0.075665 -0.233843 -0.233880 -0.230013 -0.230017 -0.228575 -0.228559 0.267907 0.267940 0.277285 0.277293 0.237973 0.237972 0.238678 0.238680 0.237998 0.237996 0.00000 -2.47229588e-02 -3.29362073e+00 1.32477657e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0628 -8.3715 0.0034 8.3718 -86.6104 -118.6966 -101.9616 -0.2352 -4.9574 0.0451 15.8125 -16.2737 0.4613 -0.2352 -4.9574 0.0451 -0.9113 -122.7013 0.0124 -0.0672 -49.9058 -0.1585 0.2072 11.2057 0.2405 -11.3978 -3139.2518 -2845.1276 -283.6073 2.6250 -150.9633 -0.1551 -0.3641 -8.4829 0.3366 -932.3168 -676.8566 -431.2244 1.8351 40.3647 1.7863 0 -761.2831779 5.214E-9 1.184E-4 11.7561718,-12.0991204,0.3429486,-0.1748867,-3.685728,0.0335092 C01 [X(C15H10N2O1)] -0.024723 -3.2936207 0.0013248 @ 0.000005247 0.000274377 0.000054021 0.000329930 -0.000035936 -0.000077162 -0.000327425 -0.000029611 0.000208425 -0.000293805 -0.000087797 0.000332331 0.000277996 -0.000109196 -0.000344354 0.000260235 -0.000027991 -0.000131799 -0.000246231 -0.000009322 0.000126529 -0.000130975 0.000057004 0.000022775 0.000113539 0.000044576 -0.000018652 -0.000236306 0.000054421 0.000040644 0.000236445 0.000036833 -0.000050234 -0.000009097 0.000142242 -0.000168058 0.000019463 -0.000037763 0.000048065 -0.000006192 -0.000027671 -0.000045145 0.000106621 -0.000010623 -0.000032801 -0.000097471 -0.000006275 0.000030944 0.000024292 -0.000032237 -0.000013700 -0.000030317 -0.000036812 0.000016093 -0.000009546 -0.000048675 -0.000005530 0.000008595 -0.000044933 0.000005929 0.000056838 -0.000002280 -0.000033850 -0.000054504 0.000000920 0.000034765 -0.000011586 -0.000018006 0.000005650 0.000012979 -0.000017792 -0.000006460 0.000012353 0.000005026 -0.000008644 -0.000011512 0.000005499 0.000010061 0.000023953 -0.000018735 -0.000001477 -0.000023518 -0.000019243 0.000001635 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000073136 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3359.inp" -scrdir="/scratch/" chk=000073136-Freq.chk nprocshared=8 mem=31GB #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 000073136 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000344 0.000118 0.002543 0.000858 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.563126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.3859531253 200 472 200 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 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407923 0.000000 2.407899 2.433522 0.000000 3.419965 1.326479 2.356355 0.000000 3.419941 2.356347 1.326469 1.559329 0.000000 4.782168 2.442368 3.774193 1.469456 2.734402 0.000000 4.782148 3.774136 2.442416 2.734334 1.469467 3.416381 0.000000 5.874782 3.680374 4.479353 2.531906 3.266186 1.424768 3.416966 0.000000 5.874546 4.478826 3.680401 3.265597 2.531783 3.416082 1.424768 3.173779 0.000000 5.298998 2.914687 4.820024 2.491081 3.951022 1.425978 4.734721 2.457723 4.589670 0.000000 5.299333 4.820329 2.914944 3.951257 2.491245 4.735100 1.425992 4.590966 2.457743 6.096257 0.000000 1.240321 1.477166 1.477146 2.230296 2.230286 3.650636 3.650659 4.692467 4.692389 4.343453 4.343684 0.000000 7.143877 4.844655 5.879950 3.815512 4.665593 2.457882 4.711894 1.410401 4.206023 2.828324 5.848349 5.997626 0.000000 7.143799 5.879482 4.844825 4.665045 3.815452 4.710968 2.457883 4.205922 1.410414 5.846923 2.828333 5.997666 4.999311 0.000000 6.680713 4.294793 6.140250 3.787312 5.163234 2.458113 5.730952 2.831281 5.343256 1.406824 7.083279 5.729379 2.450967 6.427201 0.000000 6.681105 6.140436 4.295139 5.163305 3.787451 5.731051 2.458136 5.344318 2.831305 7.082961 1.406848 5.729662 6.428462 2.450963 7.922505 0.000000 7.495204 5.096532 6.590171 4.307336 5.457152 2.839557 5.724895 2.449217 5.185430 2.447190 6.981410 6.437065 1.414283 6.060881 1.417212 7.641249 0.000000 7.495395 6.590008 5.096829 5.456879 4.307373 5.724425 2.839565 5.185866 2.449229 6.980462 2.447208 6.437251 6.061483 1.414271 7.640537 1.417214 7.239923 0.000000 5.909188 3.995076 4.197083 2.770618 2.976538 2.189385 2.812239 1.093916 2.718578 3.452615 3.774509 4.708735 2.170146 3.614449 3.924856 4.449730 3.436906 4.384834 0.000000 5.908777 4.196302 3.995048 2.975708 2.770483 2.810779 2.189428 2.717882 1.093904 3.772629 3.452654 4.708592 3.613825 2.170105 4.448022 3.924866 4.383700 3.436874 2.656456 0.000000 4.819008 2.615269 4.786828 2.673146 4.166337 2.171900 5.162806 3.441132 5.158969 1.094470 6.511156 4.039699 3.922394 6.481433 2.184363 7.595794 3.447011 7.586867 4.347118 4.357199 0.000000 4.819553 4.787455 2.615539 4.166864 2.673379 5.163588 2.171904 5.160572 3.441141 6.511619 1.094467 4.040013 6.483184 3.922402 7.596583 2.184397 7.588228 3.447036 4.359232 4.347158 6.823524 0.000000 8.010559 5.790979 6.577603 4.699600 5.335633 3.448165 5.145257 2.172070 4.558685 3.923249 6.116280 6.845647 1.095082 5.086154 3.444154 6.503132 2.179883 6.044199 2.492812 4.123993 5.017164 6.797723 0.000000 8.010378 6.576939 5.791130 5.334904 4.699503 5.143945 3.448166 4.558056 2.172079 6.114384 3.923257 6.845645 5.085523 1.095081 6.501263 3.444144 6.042935 2.179865 4.124097 2.492749 6.795572 5.017170 5.086178 0.000000 7.270613 4.964924 6.988415 4.660459 6.095405 3.449330 6.733523 3.926346 6.324963 2.170708 8.107790 6.427982 3.443379 7.399450 1.095065 8.961294 2.181918 8.652367 5.019882 5.374749 2.518664 8.604564 4.349463 7.408461 0.000000 7.271171 6.988767 4.965320 6.095611 4.660639 6.733823 3.449354 6.326229 3.926370 8.107693 2.170727 6.428343 7.400973 3.443378 8.961549 1.095067 8.653360 2.181927 5.376603 5.019893 8.603969 2.518706 7.410620 4.349454 10.010074 0.000000 8.564331 6.165237 7.681215 5.402731 6.534015 3.935084 6.724453 3.440992 6.087401 3.438931 7.949627 7.523017 2.179862 6.828964 2.182574 8.517070 1.095530 8.017942 4.339443 5.280005 4.354090 8.591674 2.511666 6.684517 2.513753 9.516986 0.000000 8.564569 7.681032 6.165573 6.533709 5.402771 6.723895 3.935092 6.087715 3.441009 7.948559 3.438945 7.523235 6.829448 2.179860 8.516208 2.182565 8.017806 1.095531 5.280997 4.339405 8.590192 4.354114 6.685697 2.511654 9.515816 2.513748 8.713820 0.000000 C15H10N2O 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,6,7,4,5,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:28O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s6;s7;s6;s7;s1s2s3;s8;s9;s10;s11;s13s15;s14s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5011517 0.3663842 0.2223813 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= 8256 NPrTT= 43186 LenC2= 7486 LenP2D= 25101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -761.005818532760 -761.023138995762 -0.017320463003 -760.877992801904 0.145146193858 -760.977808427182 -0.099815625278 -761.253204713623 -0.275396286441 -761.263324605966 -0.010119892343 -761.281313923073 -0.017989317107 -761.282720420051 -0.001406496978 -761.283001443486 -0.000281023435 -761.283023491530 -0.000022048044 -761.283028674771 -0.000005183241 -761.283177186800 -0.000148512029 -761.283177270623 -0.000000083823 -761.283177429507 -0.000000158884 -761.283177497724 -0.000000068217 -761.283177565464 -0.000000067740 -761.283177569050 -0.000000003585 -761.283177569230 -0.000000000180 -761.283177569286 -0.000000000056 -761.283177569283 0.000000000003 -761.283177569 20 7.575544154216e+02 -4.051427875409e+03 1.392204329293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 4160749568 MDV= 3958592785 LenX= 3958592785 LenY= 3958552344 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= 20100 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 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= 9.75D-15 1.15D-09 XBig12= 1.24D+03 1.82D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 3.65D+02 2.89D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 1.34D+00 1.47D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 1.75D-03 6.00D-03. 69 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 4.85D-07 9.31D-05. 17 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 6.05D-11 6.90D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 8.32D-15 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.565 -0.007 252.076 -18.592 -0.007 91.587 407.312 -0.023 676.825 -57.629 -0.044 167.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1318.700S Wed Jun 7 07:46:58 2017 -18.78295 -14.01920 -14.01919 -10.03017 -9.98623 -9.98616 -9.94879 -9.94878 -9.93650 -9.93649 -9.93565 -9.93565 -9.93233 -9.93233 -9.93106 -9.93104 -9.93064 -9.93064 -0.99123 -0.92100 -0.83139 -0.80627 -0.79712 -0.72819 -0.70840 -0.70265 -0.69998 -0.63977 -0.59544 -0.57979 -0.56768 -0.55494 -0.52581 -0.51153 -0.49399 -0.47840 -0.44631 -0.44123 -0.43015 -0.42077 -0.41249 -0.41151 -0.40247 -0.39875 -0.39693 -0.37946 -0.35962 -0.35780 -0.33654 -0.33634 -0.32862 -0.32563 -0.32006 -0.29668 -0.25904 -0.25454 -0.25286 -0.24941 -0.24761 -0.24175 -0.22377 -0.15960 -0.09057 -0.06667 -0.05650 -0.05325 0.00060 0.00602 0.07406 0.07938 0.08051 0.08167 0.10294 0.11271 0.11312 0.11779 0.12205 0.12560 0.13939 0.14516 0.14883 0.15512 0.17253 0.17748 0.18730 0.19114 0.19784 0.20713 0.21999 0.22264 0.23715 0.24149 0.25472 0.26192 0.26486 0.27097 0.27487 0.27586 0.29801 0.30210 0.30683 0.30824 0.31725 0.31802 0.32691 0.34343 0.34425 0.34886 0.35200 0.35560 0.36530 0.36738 0.36906 0.37280 0.37495 0.39102 0.40180 0.40929 0.41278 0.41542 0.42415 0.42663 0.44045 0.44813 0.46135 0.47219 0.47542 0.48083 0.48942 0.50064 0.50481 0.53538 0.54677 0.55023 0.56777 0.57735 0.59699 0.59924 0.60635 0.61685 0.61710 0.64961 0.65236 0.65685 0.66759 0.67232 0.68357 0.71565 0.71727 0.76593 0.77884 0.80189 0.81994 0.86287 0.87419 0.88898 0.90113 0.91853 0.92480 0.93594 0.94060 0.95829 0.97885 0.98336 1.02592 1.04932 1.05681 1.10397 1.10776 1.14910 1.17016 1.18026 1.18623 1.23469 1.27257 1.30884 1.33049 1.39105 1.47614 1.47639 1.48307 1.62173 22.24785 22.39339 22.41262 22.48399 22.52458 22.53344 22.54773 22.58058 22.60165 22.65549 22.66154 22.67727 22.68228 22.75197 22.75333 31.50011 31.54688 41.49547 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.098416 -0.095616 -0.095568 -0.002857 -0.002945 0.334537 0.334650 -0.363903 -0.363921 -0.352556 -0.352573 -0.075663 -0.233843 -0.233881 -0.230016 -0.230015 -0.228572 -0.228564 0.267908 0.267939 0.277282 0.277293 0.237972 0.237972 0.238679 0.238680 0.237997 0.237998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.098416 -0.095616 -0.095568 -0.002857 -0.002945 0.334537 0.334650 -0.095995 -0.095982 -0.075274 -0.075280 -0.075663 0.004130 0.004091 0.008663 0.008665 0.009426 0.009434 0.00000 3.19376114e-05 -3.29371470e+00 3.17242547e-04 2.29565011e+02 -6.51253675e-03 2.52075700e+02 -1.85916425e+01 -6.87165973e-03 9.15869108e+01 -5.5247 -0.0007 -0.0002 -0.0001 5.5037 7.0173 44.4019 51.5753 73.5509 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 44.3811 51.5734 73.5508 85.8469 126.5948 132.9636 193.3452 231.1800 258.7648 260.1088 367.2087 368.4460 399.3476 410.3597 439.7888 478.8739 540.4907 610.9358 612.1503 628.7619 656.2530 656.6391 694.9224 698.5659 713.7470 735.0684 748.4615 779.6845 791.3975 815.8378 855.3701 860.0373 863.9906 941.0563 944.0574 983.8830 985.1035 987.7296 988.7198 988.7654 994.0454 1005.4372 1006.5000 1030.8413 1034.7557 1087.7643 1090.4476 1176.8315 1176.9504 1192.7386 1195.9813 1272.1140 1275.9626 1319.3629 1325.5923 1381.0994 1381.4598 1433.5332 1434.7014 1456.0147 1476.8646 1501.7755 1538.2211 1575.2966 1580.8099 1607.2499 1608.5589 1677.9608 3134.5978 3134.6856 3145.6427 3146.0780 3157.4978 3158.2337 3167.3610 3168.2182 3175.5706 3176.2487 3.8438 4.7337 4.8704 6.9123 6.2940 5.9405 7.7944 5.3734 5.5306 7.0972 6.7020 5.4884 2.8328 2.8768 8.1897 3.7665 4.6358 6.4613 6.4734 7.9877 7.1376 7.6217 1.7848 2.1864 2.8691 7.1115 6.4250 2.0260 3.1757 6.7592 1.2494 1.2419 9.0964 1.4018 1.4238 5.9824 3.4186 1.9109 5.8760 1.4423 5.1270 1.3415 1.3824 2.0480 2.0017 1.6001 1.6304 1.0575 1.0566 1.1156 1.1182 4.3146 4.2851 1.3838 1.3845 6.5449 7.2943 2.3671 2.4347 3.1547 2.3300 4.2666 8.4292 5.6636 6.1729 5.9678 5.9166 12.8479 1.0856 1.0856 1.0888 1.0889 1.0932 1.0932 1.0963 1.0959 1.1011 1.1007 0.0045 0.0074 0.0155 0.0300 0.0594 0.0619 0.1717 0.1692 0.2182 0.2829 0.5325 0.4390 0.2662 0.2854 0.9333 0.5089 0.7979 1.4209 1.4292 1.8606 1.8111 1.9362 0.5078 0.6286 0.8612 2.2640 2.1206 0.7256 1.1719 2.6506 0.5386 0.5412 4.0007 0.7314 0.7476 3.4120 1.9546 1.0984 3.3844 0.8308 2.9849 0.7990 0.8251 1.2822 1.2628 1.1155 1.1422 0.8629 0.8623 0.9351 0.9424 4.1138 4.1104 1.4192 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