Gaussian 09 GINC-KIMIK2029 CBGUSER 000250740 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19759999999985 0 1 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10559.inp" -scrdir="/scratch/" chk=000250740.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 000250740 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 11 11 11 12 12 12 13 15 15 15 16 16 16 13 17 9 14 8 9 10 9 12 14 10 30 31 17 11 18 19 13 15 20 21 16 22 23 14 24 25 26 27 28 29 1.7099 1.7036 1.2148 1.2082 1.4965 1.4606 1.4046 1.3988 1.5036 1.4607 1.3762 1.0161 1.0076 1.1542 1.5355 1.1225 1.1102 1.3962 1.524 1.1119 1.1068 1.5226 1.1138 1.1173 1.441 1.098 1.0984 1.0953 1.0983 1.0978 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 8 8 9 9 9 12 10 10 30 4 4 4 11 11 18 2 2 4 4 4 6 8 8 8 15 15 20 5 5 5 16 16 22 1 1 10 3 3 5 11 11 11 24 24 25 12 12 12 27 27 28 1 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 9 10 10 12 14 14 30 31 31 11 18 19 18 19 19 4 5 5 6 13 13 15 20 21 20 21 21 16 22 23 22 23 23 10 14 14 5 13 13 24 25 26 25 26 26 27 28 29 28 29 29 103.396 116.2377 122.1596 121.478 116.8654 124.4524 118.5171 120.4813 122.707 116.8116 111.4751 107.8053 109.601 109.6446 112.1523 105.9239 118.0211 125.2729 116.6832 119.1958 119.2852 121.5149 110.675 109.3699 111.477 109.8615 110.2219 105.085 111.1986 108.4593 107.2918 110.9111 110.7482 108.0956 120.9624 115.3109 123.6958 117.537 128.112 114.3465 111.791 110.8653 112.4403 106.727 107.5623 107.1594 111.7772 111.8734 110.7576 107.6953 107.1557 107.3447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 1 1 17 17 7 7 11 11 -1 -2 182.2282 estimate D2E/DX2|estimate D2E/DX2 182.0669 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 17 17 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 14 14 9 9 9 14 14 14 9 9 12 12 30 30 31 31 4 4 4 18 18 18 19 19 19 4 4 6 6 8 8 8 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 10 10 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 10 14 11 18 19 11 18 19 2 5 2 5 6 13 6 13 2 4 2 4 16 22 23 16 22 23 3 13 3 13 4 13 4 13 15 20 21 15 20 21 15 20 21 1 14 1 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 87.2109 -94.7401 97.6813 -22.7024 -137.5532 -78.312 161.3043 46.4535 3.2209 -178.4232 179.2437 -2.4003 -2.6304 178.1006 -178.416 2.315 -4.4721 177.3056 -179.7183 2.0594 -80.9434 41.2686 157.8115 94.5959 -143.1921 -26.6492 179.1601 -1.5523 3.9866 -176.7259 -177.5067 1.7454 2.373 -178.3749 173.5339 -65.2952 50.4757 -67.1692 54.0016 169.7725 50.2088 171.3797 -72.8495 176.0445 -1.8356 -3.2069 178.9129 59.4941 178.4478 -61.6168 -61.3854 57.5683 177.5036 -176.7232 -57.7695 62.1659 -58.4271 62.443 -177.8406 -179.2074 -58.3373 61.3791 60.7722 -178.3577 -58.6413 2.591 -176.6061 -179.4198 1.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8172 LenP2D= 26440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00306 0.00415 0.00465 0.00570 0.00790 0.00959 0.01016 0.01232 0.01284 0.01431 0.01555 0.01783 0.01861 0.02011 0.02556 0.03672 0.04192 0.04263 0.04337 0.04901 0.04950 0.05110 0.05266 0.05344 0.05505 0.05593 0.05597 0.05794 0.08307 0.09302 0.09640 0.12103 0.12643 0.12814 0.15524 0.15989 0.16000 0.16000 0.16002 0.16016 0.16024 0.16089 0.20837 0.21958 0.22074 0.22647 0.24893 0.24991 0.24997 0.25008 0.25043 0.25245 0.25486 0.26592 0.29525 0.29724 0.30107 0.30435 0.31449 0.31859 0.32101 0.32285 0.32415 0.32681 0.32744 0.32940 0.33836 0.33867 0.33890 0.33938 0.33992 0.34198 0.34483 0.35036 0.36585 0.38117 0.39762 0.43006 0.44960 0.46206 0.46407 0.50171 0.54447 0.87821 0.99289 1.29711 RFO step: Lambda=-1.01642053D-06. 1 2 3 0.00196434 0.00000311 0.00000000 0.00000245 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.45705 3.33973 2.38839 2.38875 2.81400 2.71178 2.63722 2.63704 2.81987 2.73142 2.59528 1.92785 1.91780 2.26457 2.92291 2.08268 2.09264 2.65367 2.91644 2.08866 2.09348 2.91055 2.08201 2.08176 2.74011 2.08880 2.08608 2.09150 2.08472 2.08564 2.08801 1.76334 2.02210 2.12838 2.13221 2.04815 2.18647 2.04752 2.05532 2.14187 2.08306 1.97815 1.84923 1.90211 1.90138 1.95312 1.87418 2.09874 2.15334 2.03109 2.06330 2.08532 2.13454 1.93962 1.88719 1.93570 1.91770 1.92069 1.86098 1.95289 1.87129 1.85544 1.93398 1.92788 1.92003 2.08950 2.05607 2.13758 2.09212 2.19842 1.99264 1.93834 1.93359 1.94989 1.87889 1.88155 1.87871 1.93226 1.93697 1.91327 1.90765 1.88635 1.88605 3.17506 3.17159 1.55464 -1.59404 1.66881 -0.41527 -2.42715 -1.43974 2.75937 0.74749 -0.00360 3.13329 3.10487 -0.04144 0.00043 -3.13411 -3.10603 0.04262 -0.02149 3.12497 -3.11261 0.03386 -1.53369 0.59022 2.64343 1.56153 -2.59775 -0.54454 3.11170 -0.02582 0.02057 -3.11695 -3.11992 0.01441 0.10463 -3.04423 3.13205 -1.04507 0.98954 -1.09720 1.00887 3.04348 0.97246 3.07853 -1.17004 3.09976 -0.03440 -0.03448 3.11455 1.02978 3.11694 -1.07166 -1.05820 1.02896 3.12354 -3.10227 -1.01511 1.07948 -1.04760 1.07406 -3.12709 -3.13505 -1.01339 1.06865 1.01582 3.13748 -1.06367 0.03661 -3.10934 -3.11229 0.02495 0.00003 0.00008 -0.00002 0.00004 -0.00005 0.00014 -0.00026 -0.00014 -0.00001 0.00011 0.00010 0.00003 0.00001 0.00064 0.00012 -0.00003 0.00004 0.00009 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00010 0.00007 -0.00005 -0.00002 -0.00005 0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00011 -0.00006 -0.00004 -0.00004 -0.00001 0.00003 0.00007 -0.00004 -0.00003 -0.00005 0.00012 -0.00007 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00004 0.00005 -0.00009 0.00007 -0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00006 -0.00003 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00001 -0.00006 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00007 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00005 0.00007 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00000 0.00006 -0.00015 0.00000 0.00002 -0.00008 -0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00007 -0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00009 0.00028 -0.00026 -0.00001 0.00011 0.00001 -0.00010 0.00000 -0.00003 0.00006 0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00010 0.00011 -0.00011 -0.00001 -0.00031 0.00003 0.00028 -0.00003 -0.00004 0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00007 -0.00005 -0.00003 -0.00010 0.00009 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00023 0.00021 0.00014 -0.00002 -0.00131 -0.00130 -0.00140 -0.00131 -0.00131 -0.00141 0.00058 -0.00015 0.00058 -0.00015 -0.00014 -0.00001 -0.00015 -0.00002 -0.00022 0.00053 -0.00058 0.00017 0.00012 0.00012 0.00013 0.00045 0.00045 0.00046 -0.00049 -0.00002 -0.00086 -0.00039 0.00012 -0.00002 -0.00031 -0.00044 -0.00015 -0.00020 -0.00015 -0.00015 -0.00020 -0.00015 -0.00006 -0.00011 -0.00006 0.00002 0.00019 0.00016 0.00033 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00004 0.00050 0.00000 0.00034 -0.00016 -0.00018 -0.00031 -0.00017 -0.00005 -0.00006 0.00008 -0.00020 -0.00013 -0.00009 0.00029 0.00022 0.00004 0.00003 0.00041 0.00018 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00007 -0.00003 0.00010 -0.00007 0.00029 0.00005 0.00003 0.00011 0.00007 0.00004 0.00004 0.00063 -0.00019 0.00023 -0.00002 -0.00036 0.00028 0.00008 -0.00012 0.00003 -0.00033 0.00031 -0.00015 -0.00013 -0.00026 0.00014 0.00007 0.00028 -0.00007 -0.00022 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0.00043 0.00015 -0.00006 0.00000 0.00007 -0.00002 0.00000 0.00009 -0.00005 0.00007 -0.00008 0.00029 0.00007 0.00005 0.00012 0.00008 0.00005 0.00004 0.00055 0.00009 -0.00003 -0.00003 -0.00025 0.00029 -0.00002 -0.00012 0.00000 -0.00027 0.00032 -0.00015 -0.00018 -0.00027 0.00009 0.00017 0.00039 -0.00017 -0.00023 -0.00020 0.00041 -0.00022 0.00010 -0.00006 0.00032 -0.00011 -0.00010 -0.00018 0.00026 0.00014 -0.00006 -0.00008 0.00004 -0.00030 0.00022 0.00012 -0.00034 0.00035 -0.00024 -0.00011 -0.00003 -0.00003 -0.00001 0.00010 -0.00011 0.00009 -0.00007 0.00004 -0.00003 0.00003 -0.00001 0.00004 -0.00033 -0.00016 0.00028 -0.00048 -0.00242 -0.00218 -0.00221 -0.00341 -0.00316 -0.00320 0.00003 -0.00174 0.00101 -0.00075 -0.00040 0.00111 -0.00145 0.00007 -0.00064 0.00118 -0.00114 0.00068 0.00002 0.00017 -0.00014 0.00048 0.00064 0.00033 -0.00035 0.00008 -0.00084 -0.00042 0.00125 -0.00030 0.00662 0.00506 -0.00030 -0.00041 -0.00048 -0.00048 -0.00058 -0.00065 -0.00038 -0.00049 -0.00056 -0.00001 0.00078 0.00157 0.00236 0.00100 0.00108 0.00116 0.00107 0.00115 0.00124 0.00141 0.00149 0.00158 0.00017 0.00019 0.00024 -0.00012 -0.00010 -0.00005 0.00028 0.00030 0.00036 0.00039 -0.00007 -0.00039 -0.00085 3.45692 3.33945 2.38824 2.38872 2.81393 2.71193 2.63687 2.63691 2.81980 2.73163 2.59548 1.92789 1.91786 2.26500 2.92306 2.08263 2.09264 2.65374 2.91642 2.08866 2.09357 2.91050 2.08207 2.08168 2.74040 2.08887 2.08612 2.09162 2.08481 2.08569 2.08805 1.76388 2.02219 2.12835 2.13219 2.04790 2.18677 2.04750 2.05519 2.14187 2.08279 1.97847 1.84908 1.90194 1.90111 1.95321 1.87435 2.09913 2.15317 2.03086 2.06310 2.08573 2.13431 1.93973 1.88713 1.93603 1.91760 1.92059 1.86080 1.95315 1.87142 1.85538 1.93390 1.92792 1.91972 2.08972 2.05619 2.13724 2.09247 2.19818 1.99253 1.93831 1.93355 1.94988 1.87898 1.88144 1.87880 1.93219 1.93700 1.91324 1.90768 1.88634 1.88609 3.17473 3.17143 1.55492 -1.59452 1.66638 -0.41744 -2.42936 -1.44315 2.75621 0.74430 -0.00357 3.13155 3.10588 -0.04219 0.00003 -3.13299 -3.10748 0.04268 -0.02214 3.12615 -3.11375 0.03454 -1.53367 0.59039 2.64328 1.56201 -2.59711 -0.54422 3.11136 -0.02575 0.01973 -3.11737 -3.11867 0.01410 0.11125 -3.03917 3.13174 -1.04547 0.98907 -1.09768 1.00829 3.04283 0.97207 3.07804 -1.17060 3.09975 -0.03362 -0.03291 3.11691 1.03078 3.11802 -1.07050 -1.05713 1.03011 3.12478 -3.10086 -1.01362 1.08105 -1.04743 1.07425 -3.12684 -3.13517 -1.01349 1.06860 1.01610 3.13778 -1.06331 0.03699 -3.10941 -3.11268 0.02411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000637 0.000068 0.007101 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327602e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 11 11 11 12 12 12 13 15 15 15 16 16 16 13 17 9 14 8 9 10 9 12 14 10 30 31 17 11 18 19 13 15 20 21 16 22 23 14 24 25 26 27 28 29 1.8294 1.7673 1.2639 1.2641 1.4891 1.435 1.3956 1.3955 1.4922 1.4454 1.3734 1.0202 1.0149 1.1984 1.5467 1.1021 1.1074 1.4043 1.5433 1.1053 1.1078 1.5402 1.1017 1.1016 1.45 1.1053 1.1039 1.1068 1.1032 1.1037 1.1049 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0006|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 8 8 9 9 9 12 10 10 30 4 4 4 11 11 18 2 2 4 4 4 6 8 8 8 15 15 20 5 5 5 16 16 22 1 1 10 3 3 5 11 11 11 24 24 25 12 12 12 27 27 28 1 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 9 10 10 12 14 14 30 31 31 11 18 19 18 19 19 4 5 5 6 13 13 15 20 21 20 21 21 16 22 23 22 23 23 10 14 14 5 13 13 24 25 26 25 26 26 27 28 29 28 29 29 101.0317 115.8577 121.9471 122.1669 117.3503 125.2758 117.3144 117.7609 122.72 119.3507 113.3397 105.9533 108.983 108.9413 111.9058 107.3824 120.2488 123.3775 116.3731 118.2185 119.4801 122.3001 111.1321 108.1279 110.9076 109.8763 110.0473 106.6264 111.8926 107.2169 106.3091 110.8086 110.4592 110.0094 119.7198 117.8043 122.4746 119.8694 125.9604 114.1697 111.0585 110.7863 111.7207 107.6523 107.8049 107.6422 110.7104 110.9801 109.6223 109.3004 108.08 108.0629 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A53 1 17 7 11 -1 181.9176 -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 17 17 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 14 14 9 9 9 14 14 14 9 9 12 12 30 30 31 31 4 4 4 18 18 18 19 19 19 4 4 6 6 8 8 8 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 10 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 10 14 11 18 19 11 18 19 2 5 2 5 6 13 6 13 2 4 2 4 16 22 23 16 22 23 3 13 3 13 4 13 4 13 15 20 21 15 20 21 15 20 21 1 14 1 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 89.0745 -91.3318 95.6155 -23.7931 -139.0654 -82.4909 158.1005 42.8282 -0.2062 179.5241 177.8957 -2.3741 0.0245 -179.5711 -177.9625 2.4419 -1.2314 179.0476 -178.3392 1.9398 -87.8737 33.8174 151.4572 89.469 -148.8399 -31.2001 178.2875 -1.4795 1.1788 -178.5883 -178.7581 0.8254 5.9948 -174.4217 179.453 -59.8779 56.6967 -62.865 57.8041 174.3787 55.7178 176.3869 -67.0385 177.6031 -1.971 -1.9754 178.4506 59.0021 178.5876 -61.4015 -60.6304 58.955 178.9659 -177.747 -58.1615 61.8494 -60.0232 61.5389 -179.169 -179.625 -58.0629 61.2292 58.202 179.7641 -60.9437 2.0974 -178.1521 -178.3208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.771915 0.000000 2.978317 4.607576 0.000000 4.001694 2.296954 4.088169 0.000000 3.995465 2.322644 2.285928 2.434043 0.000000 3.010436 4.695054 4.800754 2.398409 4.198972 0.000000 2.856884 7.127149 4.529218 5.459759 5.533471 4.327849 0.000000 5.245956 2.707181 5.581330 1.496486 3.779108 2.873714 6.476817 0.000000 4.558875 1.214780 3.584541 1.460557 1.398757 3.747478 6.017015 2.511031 0.000000 2.707305 3.577337 3.637454 1.404578 2.823051 1.376153 4.316359 2.539673 2.499700 0.000000 5.808543 3.513733 6.281167 2.505926 4.585534 3.341493 6.350283 1.535491 3.401741 3.262250 0.000000 5.213603 2.803067 2.749803 3.804536 1.503599 5.700219 6.569431 4.982903 2.473492 4.324788 5.714924 0.000000 1.709861 4.063433 2.384427 2.416781 2.438417 2.419077 3.680298 3.806549 2.850778 1.396217 4.491842 3.823633 0.000000 2.665891 3.659075 1.208217 2.883110 1.460746 3.758142 4.386610 4.377919 2.530237 2.501675 5.115686 2.547897 1.441019 0.000000 7.130847 4.624109 7.772750 3.845773 6.012412 4.382239 7.620154 2.516459 4.738119 4.588374 1.523963 7.087461 5.902332 6.591782 0.000000 5.923101 3.329418 3.506231 4.474791 2.496997 6.349927 6.633554 5.514444 3.198552 5.028951 5.867771 1.522645 4.582471 3.394985 7.232935 0.000000 1.703638 6.432983 3.700476 4.693838 4.739629 3.574086 1.154187 5.820362 5.263485 3.457684 5.949014 5.865094 2.678762 3.493172 7.269606 6.167110 0.000000 6.084689 2.235540 5.984022 2.127593 3.923683 3.926822 7.436394 1.122456 2.540183 3.414342 2.185516 4.878478 4.532227 4.824573 2.826255 5.430321 6.753460 0.000000 5.332161 3.617689 6.097560 2.141696 4.498831 2.671172 6.766816 1.110248 3.340036 2.764166 2.208171 5.783679 4.108576 4.899921 2.724830 6.471863 6.048765 1.782239 0.000000 6.155848 3.159338 6.172462 2.798466 4.370643 4.089910 6.494985 2.174032 3.236219 3.709774 1.111854 5.285025 4.729130 5.078463 2.170262 5.192402 6.173817 2.473863 3.112280 0.000000 5.238664 4.188775 6.092024 2.714337 4.742530 2.809406 5.457959 2.197115 3.787182 2.982027 1.106837 5.982144 4.150899 4.970275 2.171093 6.087246 5.159954 3.113670 2.657117 1.761210 0.000000 6.005879 2.532312 3.694731 4.044861 2.135886 6.160123 7.553885 5.010590 2.623629 4.811696 5.877168 1.113839 4.529517 3.384726 7.116610 2.183973 6.799433 4.666307 5.781660 5.454391 6.329506 0.000000 5.129795 3.830205 2.323197 4.540613 2.123157 6.158220 6.615968 5.838722 3.354111 4.800909 6.642837 1.117275 4.013200 2.598925 8.049036 2.184514 5.870116 5.806273 6.538456 6.287517 6.815794 1.806103 0.000000 7.828716 4.484424 8.179964 4.201959 6.223269 5.143445 8.510938 2.781254 4.863225 5.177300 2.184105 7.152732 6.469687 7.001080 1.097971 7.319009 8.097464 2.638055 3.031210 2.538633 3.096396 7.015973 8.162076 0.000000 7.718656 5.380354 8.395985 4.667215 6.710478 5.051578 7.824556 3.478968 5.500584 5.313100 2.172832 7.734645 6.564747 7.252155 1.098352 7.690984 7.630922 3.811791 3.762132 2.500635 2.504938 7.832154 8.716535 1.762412 0.000000 7.138915 5.272495 8.132216 4.156510 6.502762 4.202737 7.758253 2.806655 5.258108 4.692376 2.190121 7.696046 6.070233 6.935269 1.095345 7.993818 7.363335 3.252596 2.563200 3.100879 2.554569 7.729100 8.589397 1.769493 1.765232 0.000000 5.480689 4.012933 3.164924 4.666340 2.761899 6.210550 5.825936 5.805344 3.618997 4.954154 6.006922 2.183051 4.343429 3.213162 7.441133 1.098342 5.480964 5.919967 6.744610 5.353232 6.029048 3.108580 2.549752 7.676867 7.815071 8.177784 0.000000 6.321768 2.853056 4.270784 4.230149 2.794443 6.249256 6.887111 5.023835 2.998924 4.999586 5.205019 2.183812 4.846272 3.888153 6.479060 1.097774 6.481036 4.860228 6.061953 4.406265 5.526708 2.536277 3.110365 6.503693 6.873204 7.324298 1.773257 0.000000 6.862321 4.135251 4.225398 5.513055 3.452585 7.429964 7.546152 6.507063 4.171417 6.095827 6.869732 2.169440 5.591925 4.317409 8.183274 1.097191 7.109744 6.317866 7.467079 6.139386 7.139129 2.538554 2.520372 8.190153 8.622594 8.979257 1.766667 1.768358 0.000000 2.591003 5.604868 4.957314 3.324949 4.806303 1.016136 3.843986 3.888972 4.577702 2.084462 4.268944 6.293439 2.640417 4.078330 5.251054 6.950583 3.088263 4.937662 3.616041 5.000179 3.595960 6.845538 6.613940 6.073099 5.837791 4.985280 6.693818 6.954536 8.020359 0.000000 4.012828 4.840720 5.697626 2.633414 4.807652 1.007624 5.108299 2.536280 4.088210 2.099435 2.860836 6.285780 3.343362 4.594523 3.626862 6.887746 4.470511 3.612001 2.109136 3.797694 2.390464 6.632036 6.856945 4.421350 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22738 0.97744 1.00678 1.09451 0.82126 1.80181 1.80297 1.79290 0.20940 0.20939 0.21152 0.75601 0.76934 0.63592 0.55538 0.55891 0.43102 1.13242 0.85926 0.96829 0.83975 1.14877 1.20728 1.06631 0.28422 0.33608 0.38427 1.13241 0.85924 0.97085 0.83409 1.10858 1.26752 1.04525 0.22807 0.38324 0.36686 1.15920 0.83102 0.81905 0.74594 0.95167 0.95290 1.16999 0.09395 0.09540 0.42996 1.15928 0.83091 0.82696 0.73735 0.95072 0.96987 1.14129 0.03770 0.14972 0.43765 1.15900 0.83137 0.81540 0.75021 1.00995 0.95960 1.19961 0.21279 0.18221 0.52371 1.16039 0.82962 0.95403 0.70526 0.83422 0.87387 1.02929 0.19968 0.20185 0.15014 1.17434 0.81422 0.73235 0.65848 0.75149 0.95807 0.91537 0.07522 0.19134 0.11644 1.17440 0.81436 0.79126 0.13174 0.88299 0.84260 0.79878 0.06903 0.10061 0.15032 1.17444 0.81402 0.77773 0.20009 0.91956 0.82992 0.78296 -0.13145 -0.03676 0.14436 1.17427 0.81428 0.72546 0.59919 0.88480 0.91773 0.86659 0.08986 0.19221 0.10937 1.17434 0.81427 0.73486 0.63393 0.97770 0.73584 0.90964 0.15219 0.07680 0.09649 1.17397 0.81411 0.70890 0.68910 0.86033 0.88129 0.99604 0.03185 0.12803 0.34042 1.17445 0.81390 0.79236 0.14877 0.85164 0.90430 0.77240 0.08087 0.01028 0.14228 1.17421 0.81437 0.72480 0.67850 0.87688 0.91885 0.92908 0.13376 0.20657 0.22998 1.17421 0.81437 0.72743 0.67077 0.93910 0.92895 0.85986 0.23922 0.22232 0.11172 1.17453 0.81393 0.78827 0.44521 0.83283 0.84406 0.92653 0.21571 0.20952 0.15834 0.49700 0.22570 0.51326 0.27931 0.50930 0.24755 0.51488 0.26475 0.50686 0.25763 0.50215 0.24790 0.51260 0.25982 0.51199 0.25333 0.51499 0.28004 0.51134 0.24560 0.51214 0.24563 0.51163 0.26325 0.48307 0.17603 0.49478 0.16173 6.5102 2.2837 2.2048 7.2428 -120.0578 -102.0656 -111.6816 15.0662 -4.9656 10.9431 -8.7894 9.2027 -0.4133 15.0662 -4.9656 10.9431 103.4607 -43.9074 -1.8956 23.0023 0.4762 12.1852 29.2160 -30.1299 24.2151 -21.1828 -3374.2855 -2366.1265 -597.4455 112.6195 2.7975 190.7718 74.8660 18.8015 -6.2520 -1056.0652 -681.9998 -552.0567 62.1022 -35.0801 72.2665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.943695 0.000000 3.103563 4.688337 0.000000 4.104244 2.341790 4.132472 0.000000 4.123694 2.342078 2.346689 2.405343 0.000000 3.075336 4.717176 4.848856 2.376170 4.171558 0.000000 2.964960 7.197831 4.581053 5.535764 5.577578 4.480210 0.000000 5.323576 2.732458 5.619305 1.489103 3.744696 2.833373 6.561270 0.000000 4.680298 1.263882 3.646243 1.435015 1.395463 3.710553 6.065311 2.478033 0.000000 2.804601 3.617712 3.681592 1.395556 2.799177 1.373365 4.432255 2.522742 2.477742 0.000000 5.966376 3.496624 6.388398 2.536696 4.594461 3.380804 6.507186 1.546736 3.388805 3.323716 0.000000 5.323699 2.789569 2.769330 3.769260 1.492210 5.662779 6.589307 4.944800 2.467260 4.290851 5.715897 0.000000 1.829395 4.114475 2.419308 2.418339 2.430626 2.432930 3.794890 3.800425 2.851089 1.404260 4.570961 3.799198 0.000000 2.814933 3.681684 1.264073 2.869904 1.445403 3.766951 4.473454 4.357947 2.523133 2.502201 5.167745 2.509047 1.450002 0.000000 7.339028 4.551475 7.888927 3.889800 6.004827 4.502001 7.867060 2.548607 4.704288 4.691101 1.543312 7.051384 6.014944 6.651881 0.000000 5.992359 3.422146 3.425319 4.526338 2.512533 6.364352 6.565610 5.603149 3.283053 5.044913 5.997313 1.540198 4.562817 3.333052 7.340813 0.000000 1.767306 6.532414 3.760009 4.767373 4.800185 3.684937 1.198357 5.893315 5.326734 3.553730 6.100527 5.907401 2.776217 3.584051 7.497364 6.142079 0.000000 6.126732 2.236080 5.976183 2.081880 3.850540 3.853553 7.483749 1.102109 2.476378 3.355139 2.171107 4.806272 4.478822 4.754529 2.801068 5.515825 6.790545 0.000000 5.354803 3.662909 6.108694 2.125207 4.452721 2.592082 6.832081 1.107375 3.306618 2.715963 2.212852 5.733815 4.067673 4.857062 2.791649 6.538812 6.088834 1.780487 0.000000 6.262802 3.087720 6.220683 2.772105 4.329151 4.073624 6.571708 2.162833 3.177380 3.708666 1.105272 5.247656 4.747224 5.070799 2.182506 5.296951 6.255780 2.465433 3.101686 0.000000 5.455793 4.235748 6.293458 2.792440 4.837487 2.883177 5.687570 2.200598 3.842086 3.107710 1.107821 6.074116 4.312952 5.118456 2.186605 6.286601 5.381237 3.097419 2.616110 1.774710 0.000000 6.123314 2.421221 3.747516 3.955819 2.100900 6.081093 7.552090 4.898385 2.554443 4.742252 5.764520 1.101750 4.494801 3.350827 6.946726 2.188998 6.831009 4.518874 5.682091 5.295517 6.306102 0.000000 5.228231 3.776267 2.350270 4.461739 2.088899 6.091836 6.682387 5.746597 3.305035 4.734165 6.621608 1.101618 3.966487 2.553357 7.987902 2.184470 5.938324 5.663403 6.420771 6.236811 6.901930 1.804997 0.000000 7.983065 4.337653 8.212957 4.199097 6.138580 5.224302 8.701397 2.802357 4.766067 5.225818 2.197620 7.029384 6.514469 6.980280 1.105347 7.357412 8.269224 2.603222 3.116214 2.541232 3.110623 6.755758 8.000607 0.000000 7.953299 5.302167 8.537009 4.717752 6.718833 5.189476 8.099267 3.512428 5.476146 5.432838 2.193087 7.716283 6.703049 7.336816 1.103905 7.814176 7.886423 3.799522 3.820694 2.525694 2.524563 7.666697 8.688077 1.783374 0.000000 7.372797 5.227251 8.279449 4.218451 6.517999 4.360215 8.066597 2.832193 5.242166 4.822848 2.207042 7.678814 6.212525 7.025157 1.106773 8.115696 7.638991 3.208122 2.623283 3.114083 2.563570 7.585106 8.541106 1.787427 1.784412 0.000000 5.507684 4.151472 2.996365 4.756719 2.781725 6.256753 5.749868 5.951339 3.733635 4.994728 6.242212 2.188836 4.317074 3.127906 7.674259 1.103188 5.434440 6.056350 6.848558 5.578489 6.340124 3.105049 2.523638 7.839186 8.084464 8.415782 0.000000 6.368247 2.983180 4.184969 4.295471 2.797848 6.254551 6.741426 5.147407 3.098930 5.010596 5.332949 2.192614 4.813230 3.811706 6.592505 1.103672 6.399965 5.013546 6.172115 4.508944 5.693170 2.532500 3.104640 6.573105 6.982774 7.453197 1.799992 0.000000 6.944339 4.182995 4.156049 5.547235 3.459964 7.441888 7.508463 6.573228 4.230119 6.106975 6.982658 2.176250 5.577237 4.265495 8.262671 1.104926 7.110946 6.373928 7.513189 6.233405 7.332148 2.532634 2.525493 8.189536 8.722860 9.070854 1.787308 1.787505 0.000000 2.577186 5.618079 4.964792 3.292254 4.757301 1.020174 3.986668 3.853361 4.527865 2.057201 4.319197 6.233273 2.614454 4.059095 5.400624 6.920728 3.164279 4.866146 3.547163 4.989825 3.680800 6.758288 6.528625 6.182192 6.012937 5.183321 6.680270 6.912316 7.993632 0.000000 4.080215 4.847666 5.747102 2.611215 4.773711 1.014858 5.224380 2.488734 4.041565 2.103052 2.843666 6.240517 3.361015 4.600003 3.717712 6.900784 4.556985 3.546809 2.050097 3.731970 2.349997 6.537868 6.783469 4.499870 4.406875 3.437218 6.882282 6.649199 7.977278 1.756598 0.000000 0.4681712 0.3451688 0.2306146 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8148 LenP2D= 26286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.47D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1155.44752181829 -1154.58515923181 0.862362586485 -1155.35341478967 -0.768255557858 -1155.78148312068 -0.428068331015 -1155.83435038471 -0.052867264027 -1155.91575448403 -0.081404099324 -1155.92192322860 -0.006168744564 -1155.92348170035 -0.001558471750 -1155.92372312049 -0.000241420147 -1155.92373897361 -0.000015853117 -1155.92374056469 -0.000001591075 -1155.92377301666 -0.000032451972 -1155.92377304132 -0.000000024664 -1155.92377321717 -0.000000175850 -1155.92377336710 -0.000000149927 -1155.92377338321 -0.000000016109 -1155.92377338447 -0.000000001258 -1155.92377338463 -0.000000000166 -1155.92377338464 -0.000000000013 -1155.92377338465 -0.000000000010 -1155.92377338 20 1.152110696600e+03 -5.438130921639e+03 1.767762761674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56129087e+00 8.98473486e-01 8.67433735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038558637 0.031346646 0.038868525 0.048203267 -0.047220343 -0.008759393 -0.077674664 -0.022839823 -0.002868776 -0.009276347 0.004218395 0.002384762 0.008444277 0.001708549 -0.000218005 0.002720415 -0.003403637 -0.000107097 -0.021532975 0.038412848 -0.089090500 -0.002233253 -0.009264657 0.004457412 -0.041766831 0.044887801 0.010905365 0.012954618 -0.004974374 0.000383140 -0.002609032 -0.003188707 -0.007021441 -0.003799163 0.000364379 0.013726514 0.028281047 -0.026494416 -0.006809583 0.075917042 0.002675545 0.000510149 0.006616283 0.001087216 -0.005890534 0.000237515 -0.000628308 -0.008597968 0.015276129 -0.027282290 0.059380770 -0.009842033 0.008135032 -0.003368226 -0.002069091 0.000474079 -0.001418418 0.000259210 0.001008929 0.004193781 -0.000555860 0.001151005 0.001843962 -0.002734190 0.005871719 -0.003108169 0.008288430 0.005035701 -0.003298529 0.002600282 -0.004032156 0.002096393 0.001044444 0.001677801 -0.003703142 -0.000108928 0.005497547 0.005224403 -0.003660636 0.002636373 -0.000073199 0.004582358 0.000652798 0.000189282 -0.001199321 -0.005365058 0.000631853 -0.005927426 -0.002085042 0.000012111 0.008123068 -0.000063554 -0.000475444 0.089090500 0.021332530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1155.94710582996 -1155.94713229947 -0.000026469511 -1155.94713077797 0.000001521495 -1155.94722709285 -0.000096314878 -1155.94722714286 -0.000000050005 -1155.94722708065 0.000000062208 -1155.94722739019 -0.000000309538 -1155.94722743257 -0.000000042383 -1155.94722743479 -0.000000002216 -1155.94722743501 -0.000000000227 -1155.94722743508 -0.000000000066 -1155.94722743506 0.000000000022 -1155.94722744 12 1.151291278449e+03 -5.405619369883e+03 1.751943290995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.154372 -18.761846 -18.744514 -14.089011 -14.064142 -14.063915 -14.026447 -10.057237 -10.044945 -10.021328 -9.967903 -9.965009 -9.955172 -9.936399 -9.926037 -9.909678 -9.886788 -7.754274 -5.778285 -5.772203 -5.762773 -1.001358 -0.958698 -0.939230 -0.877999 -0.861666 -0.843615 -0.780434 -0.745729 -0.706999 -0.693190 -0.656451 -0.631296 -0.602463 -0.579382 -0.563082 -0.558351 -0.515386 -0.499036 -0.483266 -0.464387 -0.447391 -0.441172 -0.426812 -0.403920 -0.398836 -0.390722 -0.383585 -0.376942 -0.366083 -0.361822 -0.357824 -0.347341 -0.341099 -0.334364 -0.332354 -0.328747 -0.317321 -0.313652 -0.308201 -0.300663 -0.265380 -0.251497 -0.246343 -0.238325 -0.218015 -0.216362 -0.071785 -0.056775 -0.053508 -0.024288 -0.008647 0.008750 0.026665 0.047852 0.065072 0.073921 0.079588 0.086800 0.091733 0.095726 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22.436355 22.481785 22.524956 22.552093 22.576715 22.628613 22.630847 22.700953 31.434197 31.466079 31.479372 31.511741 41.540839 41.565719 191.704727 121.096201 29.117290 29.117180 22.044957 22.044569 22.045552 22.047948 15.958691 15.957407 15.956674 15.957986 15.950752 15.953362 15.958624 15.958264 15.957625 15.957052 18.394376 17.453692 17.462914 17.475267 2.203723 2.514264 2.064874 2.227023 2.067870 2.228305 1.957554 1.587435 1.732612 1.727818 1.668369 1.664558 1.791733 1.414688 1.375800 1.526436 1.576780 1.583633 1.695085 1.481690 1.351239 1.086153 1.500556 1.286244 1.312182 1.790504 1.610116 1.443973 1.394761 2.105704 1.696827 1.414134 1.390359 1.408280 1.259804 1.218269 1.112036 1.951371 1.182808 1.646633 1.885327 2.354567 1.941135 2.091592 2.175148 2.079285 2.046713 1.995766 2.264924 2.506722 1.885943 1.620217 2.008495 1.709059 2.331683 1.283625 1.642585 1.424245 1.343009 1.252982 1.051823 1.822807 1.643435 1.718961 1.256372 1.196247 1.745786 1.328772 1.099434 1.378403 1.498301 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80.072981 80.072415 105.843865 105.842886 495.326440 1.151291278449D+03 PT1951.900S 2018-02-10T06:52:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.397048 -0.226637 -0.196121 -0.249071 -0.241448 -0.643858 0.061643 -0.387320 0.243910 0.525134 -0.373776 -0.306058 -0.624037 0.308750 -0.687007 -0.687945 -0.408936 0.277299 0.207435 0.243154 0.220366 0.235506 0.249951 0.227572 0.234683 0.204970 0.243061 0.242223 0.225117 0.340900 0.343494 0.00000 -14.06392 -14.02645 -10.05724 -10.04495 -10.02133 -9.96790 -9.96501 -9.95517 -9.93640 -9.92604 -9.90968 -9.88679 -7.75427 -5.77828 -5.77220 -5.76277 -1.00136 -0.95870 -0.93923 -0.87800 -0.86167 -0.84362 -0.78043 -0.74573 -0.70700 -0.69319 -0.65645 -0.63130 -0.60246 -0.57938 -0.56308 -0.55835 -0.51539 -0.49904 -0.48327 -0.46439 -0.44739 -0.44117 -0.42681 -0.40392 -0.39884 -0.39072 -0.38359 -0.37694 -0.36608 -0.36182 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.15437 -18.76185 -18.74451 -14.08901 -14.06414 -14.06392 -14.02645 -10.05724 -10.04495 -10.02133 -9.96790 -9.96501 -9.95517 -9.93640 -9.92604 -9.90968 -9.88679 -7.75427 -5.77828 -5.77220 -5.76277 -1.00136 -0.95870 -0.93923 -0.87800 -0.86167 -0.84362 -0.78043 -0.74573 -0.70700 -0.69319 -0.65645 -0.63130 -0.60246 -0.57938 -0.56308 -0.55835 -0.51539 -0.49904 -0.48327 -0.46439 -0.44739 -0.44117 -0.42681 -0.40392 -0.39884 -0.39072 -0.38359 -0.37694 -0.36608 -0.36182 -0.35782 -0.34734 -0.34110 -0.33436 -0.33235 -0.32875 -0.31732 -0.31365 -0.30820 -0.30066 -0.26538 -0.25150 -0.24634 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5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74109 1.22727 0.97894 1.00601 1.10412 0.84061 1.80067 1.80242 1.79065 0.20995 0.20976 0.21207 0.73533 0.75774 0.60090 0.59978 0.61320 0.43061 1.13251 0.85918 0.97153 0.86305 1.13076 1.18675 1.06591 0.30773 0.35081 0.39794 1.13253 0.85916 0.97467 0.85954 1.06492 1.26443 1.04649 0.24785 0.40291 0.38470 1.15916 0.83104 0.81992 0.72803 0.96247 0.96213 1.16784 0.08835 0.08452 0.42128 1.15925 0.83093 0.82720 0.72737 0.95436 0.98113 1.13663 0.02728 0.14901 0.42868 1.15902 0.83136 0.81585 0.75273 1.00980 0.95738 1.19734 0.21801 0.18078 0.51919 1.16051 0.82955 0.96331 0.74099 0.82702 0.85169 1.00956 0.21721 0.22134 0.16137 1.17432 0.81421 0.73367 0.65386 0.75277 0.96486 0.91720 0.06643 0.18969 0.12018 1.17443 0.81439 0.79049 0.13643 0.87098 0.83963 0.79671 0.07031 0.10706 0.15711 1.17443 0.81406 0.77837 0.20070 0.91629 0.83477 0.78810 -0.14615 -0.02875 0.15083 1.17429 0.81429 0.72565 0.60547 0.87403 0.92051 0.86484 0.08317 0.19049 0.11199 1.17432 0.81425 0.73727 0.62961 0.98761 0.73161 0.91303 0.14215 0.07361 0.10336 1.17413 0.81413 0.70482 0.72217 0.82538 0.85769 0.97423 0.03785 0.11986 0.33171 1.17450 0.81398 0.78913 0.19952 0.84017 0.89317 0.76640 0.06110 0.00630 0.15656 1.17424 0.81439 0.72385 0.68802 0.86388 0.91772 0.92478 0.12888 0.21257 0.22561 1.17424 0.81438 0.72660 0.68006 0.93587 0.92440 0.85187 0.23459 0.21785 0.11560 1.17468 0.81398 0.79201 0.46352 0.80693 0.81199 0.90090 0.21963 0.21589 0.13629 0.50478 0.21765 0.51447 0.27689 0.51115 0.24341 0.51488 0.27763 0.51049 0.24862 0.50859 0.24063 0.50951 0.26421 0.50950 0.25786 0.51052 0.28705 0.50892 0.24412 0.50972 0.25594 0.50874 0.26969 0.48099 0.17834 0.49022 0.16346 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.338900 -0.266172 -0.237196 -0.224744 -0.221836 -0.641459 0.017451 -0.387192 0.242450 0.517359 -0.364734 -0.306830 -0.561974 0.299174 -0.673929 -0.675444 -0.335833 0.277569 0.208637 0.245436 0.207490 0.240890 0.250783 0.226277 0.232638 0.202423 0.246969 0.234348 0.221564 0.340669 0.346315 0.00000 2.58037229e+00 1.12425105e+00 9.51501583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5587 2.8576 2.4185 7.5519 -121.5303 -102.0341 -112.3680 14.0373 -5.3978 10.2692 -9.5529 9.9434 -0.3905 14.0373 -5.3978 10.2692 112.1978 -41.0464 1.4012 23.2892 5.8899 14.8039 32.0414 -30.0006 23.2521 -23.7502 -3547.5231 -2352.4146 -622.1675 125.8108 -14.5263 188.0953 53.1931 6.9036 -14.3662 -1079.1577 -716.4923 -554.6977 62.0006 -34.5632 75.9784 0 -1155.9472274 4.564E-9 1.19E-4 -7.1023126,7.3926481,-0.2903355,10.436372,-4.0131568,7.6348708 C01 [X(C10H14N4O2S1)] 2.5803723 1.1242511 0.9515016 @ 0.000015016 -0.000014675 0.000037238 -0.000045627 -0.000031815 0.000062589 -0.000053361 0.000021261 -0.000040794 -0.000070210 0.000269900 0.000108702 0.000221936 0.000063106 0.000023864 0.000051741 0.000064464 0.000168081 -0.000135572 0.000202919 -0.000589580 -0.000081780 0.000023709 0.000069592 -0.000097394 -0.000169101 -0.000156565 0.000254229 -0.000378044 -0.000195170 0.000040119 0.000000418 -0.000011776 -0.000001707 0.000034049 -0.000019705 -0.000135889 0.000107004 -0.000000741 -0.000042762 -0.000072610 0.000127344 0.000000936 -0.000003367 -0.000071406 0.000050927 -0.000013141 -0.000018701 0.000094948 -0.000165168 0.000527569 -0.000051179 -0.000005813 -0.000020578 -0.000012840 0.000042861 0.000012348 0.000006145 0.000008961 -0.000011060 0.000020521 0.000001232 -0.000063422 0.000006605 -0.000025293 0.000011458 0.000016176 0.000010712 0.000004481 0.000006238 -0.000004935 0.000021274 -0.000009239 0.000006250 -0.000006343 0.000007083 0.000013653 0.000040620 -0.000023805 0.000009170 -0.000003738 0.000001624 -0.000002624 0.000005712 -0.000010852 -0.000010787 0.000016115 -0.000027551 0.000003452 0.000020510 0.000005527 0.000014253 -0.000047918 240.19759999999985 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000250740 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11134.inp" -scrdir="/scratch/" chk=000250740-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 000250740 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000597 0.000129 0.064452 0.017311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.359565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.4375347902 206 476 206 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.943695 0.000000 3.103563 4.688337 0.000000 4.104244 2.341791 4.132471 0.000000 4.123694 2.342078 2.346689 2.405343 0.000000 3.075336 4.717177 4.848857 2.376171 4.171558 0.000000 2.964960 7.197831 4.581053 5.535764 5.577578 4.480210 0.000000 5.323576 2.732458 5.619305 1.489103 3.744696 2.833373 6.561269 0.000000 4.680299 1.263882 3.646243 1.435015 1.395464 3.710554 6.065311 2.478033 0.000000 2.804601 3.617712 3.681592 1.395555 2.799177 1.373365 4.432255 2.522741 2.477743 0.000000 5.966376 3.496624 6.388398 2.536696 4.594462 3.380804 6.507186 1.546736 3.388805 3.323716 0.000000 5.323699 2.789569 2.769329 3.769259 1.492209 5.662779 6.589306 4.944800 2.467259 4.290851 5.715897 0.000000 1.829394 4.114475 2.419308 2.418339 2.430626 2.432930 3.794890 3.800424 2.851089 1.404261 4.570961 3.799197 0.000000 2.814933 3.681685 1.264073 2.869904 1.445403 3.766951 4.473454 4.357947 2.523133 2.502201 5.167746 2.509047 1.450003 0.000000 7.339028 4.551476 7.888927 3.889800 6.004828 4.502001 7.867059 2.548608 4.704288 4.691100 1.543312 7.051384 6.014945 6.651881 0.000000 5.992359 3.422146 3.425319 4.526338 2.512533 6.364352 6.565609 5.603149 3.283052 5.044913 5.997313 1.540199 4.562817 3.333052 7.340813 0.000000 1.767306 6.532414 3.760009 4.767372 4.800185 3.684937 1.198357 5.893315 5.326734 3.553730 6.100527 5.907401 2.776217 3.584051 7.497364 6.142080 0.000000 6.126732 2.236081 5.976184 2.081880 3.850541 3.853553 7.483749 1.102108 2.476379 3.355139 2.171106 4.806273 4.478823 4.754530 2.801068 5.515826 6.790545 0.000000 5.354803 3.662909 6.108695 2.125208 4.452722 2.592082 6.832081 1.107376 3.306619 2.715963 2.212852 5.733815 4.067673 4.857063 2.791649 6.538812 6.088834 1.780487 0.000000 6.262803 3.087721 6.220684 2.772106 4.329152 4.073625 6.571708 2.162833 3.177381 3.708666 1.105272 5.247657 4.747225 5.070799 2.182506 5.296952 6.255780 2.465434 3.101687 0.000000 5.455793 4.235749 6.293459 2.792441 4.837488 2.883178 5.687570 2.200598 3.842087 3.107710 1.107821 6.074116 4.312953 5.118457 2.186605 6.286601 5.381238 3.097419 2.616110 1.774710 0.000000 6.123315 2.421221 3.747517 3.955819 2.100900 6.081093 7.552090 4.898385 2.554443 4.742253 5.764520 1.101750 4.494802 3.350827 6.946726 2.188998 6.831010 4.518875 5.682092 5.295518 6.306102 0.000000 5.228231 3.776267 2.350270 4.461739 2.088899 6.091836 6.682386 5.746597 3.305034 4.734165 6.621608 1.101618 3.966487 2.553357 7.987902 2.184471 5.938324 5.663403 6.420772 6.236811 6.901930 1.804997 0.000000 7.983065 4.337653 8.212956 4.199097 6.138580 5.224302 8.701396 2.802357 4.766067 5.225817 2.197619 7.029384 6.514469 6.980280 1.105347 7.357412 8.269223 2.603222 3.116214 2.541231 3.110623 6.755758 8.000607 0.000000 7.953299 5.302168 8.537009 4.717753 6.718834 5.189477 8.099267 3.512429 5.476146 5.432838 2.193087 7.716283 6.703050 7.336817 1.103906 7.814176 7.886424 3.799522 3.820695 2.525693 2.524563 7.666697 8.688077 1.783374 0.000000 7.372797 5.227252 8.279449 4.218451 6.518000 4.360215 8.066597 2.832194 5.242166 4.822847 2.207041 7.678814 6.212525 7.025157 1.106774 8.115696 7.638991 3.208122 2.623283 3.114083 2.563570 7.585107 8.541107 1.787428 1.784412 0.000000 5.507683 4.151472 2.996365 4.756719 2.781724 6.256754 5.749867 5.951338 3.733634 4.994729 6.242212 2.188836 4.317074 3.127906 7.674259 1.103188 5.434440 6.056351 6.848559 5.578490 6.340124 3.105049 2.523637 7.839186 8.084464 8.415782 0.000000 6.368246 2.983179 4.184968 4.295470 2.797847 6.254551 6.741425 5.147407 3.098929 5.010595 5.332949 2.192614 4.813230 3.811706 6.592505 1.103671 6.399964 5.013547 6.172115 4.508944 5.693170 2.532500 3.104639 6.573105 6.982774 7.453197 1.799992 0.000000 6.944340 4.182995 4.156049 5.547235 3.459963 7.441888 7.508463 6.573228 4.230118 6.106975 6.982658 2.176251 5.577237 4.265495 8.262671 1.104926 7.110946 6.373928 7.513190 6.233405 7.332148 2.532634 2.525493 8.189536 8.722860 9.070854 1.787308 1.787505 0.000000 2.577186 5.618079 4.964792 3.292254 4.757301 1.020173 3.986668 3.853361 4.527865 2.057201 4.319196 6.233272 2.614454 4.059095 5.400624 6.920728 3.164279 4.866146 3.547162 4.989825 3.680800 6.758288 6.528624 6.182192 6.012937 5.183320 6.680270 6.912315 7.993632 0.000000 4.080215 4.847667 5.747102 2.611215 4.773712 1.014858 5.224380 2.488734 4.041565 2.103052 2.843666 6.240517 3.361015 4.600003 3.717712 6.900784 4.556985 3.546809 2.050097 3.731971 2.349998 6.537869 6.783469 4.499871 4.406876 3.437218 6.882282 6.649199 7.977278 1.756597 0.000000 C10H14N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:15,16,11,12,8,17,13,10,14,9,7,6,5,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.1,15.1,16.1/rA:31SO1O1NNNN1CC3C3CCC3C3CCC2HHHHHHHHHHHHHH/rB:;;;;;;s4;s2s4s5;s4s6;s8;s5;s1s10;s3s5s13;s11;s12;s1s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4681711 0.3451687 0.2306146 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8148 LenP2D= 26286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.47D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1155.45815243524 -1154.36675827942 1.091394155824 -1155.28204920054 -0.915290921122 -1155.81126151030 -0.529212309762 -1155.86606667778 -0.054805167474 -1155.93692806965 -0.070861391875 -1155.94421721214 -0.007289142488 -1155.94675256036 -0.002535348217 -1155.94705329327 -0.000300732915 -1155.94709491271 -0.000041619436 -1155.94709874276 -0.000003830055 -1155.94725541388 -0.000156671119 -1155.94725540337 0.000000010511 -1155.94725561886 -0.000000215492 -1155.94725588881 -0.000000269947 -1155.94725593758 -0.000000048767 -1155.94725594175 -0.000000004168 -1155.94725594201 -0.000000000264 -1155.94725594210 -0.000000000092 -1155.94725594212 -0.000000000023 -1155.94725594212 0.000000000000 -1155.94725594 21 1.151291037076e+03 -5.405618763407e+03 1.751942935598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 3.52D+02 9.44D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 2.29D+02 5.46D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 6.51D-01 1.86D-01. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 7.00D-04 4.08D-03. 65 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 1.06D-07 2.45D-05. 11 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 7.38D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 1.47D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.21D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.596 1.993 171.567 -9.646 -3.208 118.118 357.098 -2.738 299.747 -22.791 -11.314 225.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2043.100S 2018-02-10T07:01:38.000+01:00 -88.15438 -18.76185 -18.74452 -14.08902 -14.06415 -14.06392 -14.02645 -10.05725 -10.04495 -10.02133 -9.96791 -9.96500 -9.95518 -9.93640 -9.92604 -9.90969 -9.88678 -7.75428 -5.77829 -5.77221 -5.76278 -1.00136 -0.95870 -0.93923 -0.87800 -0.86167 -0.84361 -0.78043 -0.74573 -0.70700 -0.69319 -0.65645 -0.63130 -0.60247 -0.57938 -0.56309 -0.55835 -0.51539 -0.49904 -0.48327 -0.46439 -0.44740 -0.44118 -0.42681 -0.40392 -0.39883 -0.39072 -0.38359 -0.37695 -0.36609 -0.36182 -0.35783 -0.34735 -0.34110 -0.33436 -0.33236 -0.32875 -0.31732 -0.31365 -0.30820 -0.30066 -0.26538 -0.25150 -0.24634 -0.23833 -0.21802 -0.21636 -0.07179 -0.05678 -0.05351 -0.02429 -0.00864 0.00874 0.02666 0.04784 0.06507 0.07392 0.07957 0.08679 0.09172 0.09571 0.10637 0.11352 0.12723 0.13945 0.14797 0.15005 0.15730 0.15956 0.16117 0.16414 0.17470 0.17777 0.18469 0.19409 0.20219 0.20544 0.21452 0.22473 0.23784 0.23951 0.24574 0.25836 0.26127 0.26552 0.27688 0.28014 0.28504 0.29153 0.29511 0.29782 0.30593 0.32726 0.33540 0.34649 0.35814 0.36624 0.37255 0.38150 0.38749 0.39337 0.40002 0.42447 0.42903 0.44459 0.45093 0.45237 0.45988 0.47048 0.48396 0.49515 0.51338 0.51768 0.52369 0.54520 0.55550 0.56474 0.59039 0.61311 0.62095 0.65542 0.66741 0.67315 0.69264 0.69559 0.71511 0.76700 0.78042 0.78344 0.79317 0.81472 0.83310 0.84387 0.87042 0.87163 0.90000 0.90937 0.92677 0.93884 0.94705 0.97951 0.98154 0.99532 1.02236 1.03874 1.04749 1.05986 1.08469 1.09247 1.09648 1.10663 1.11538 1.14273 1.16858 1.19745 1.21055 1.23484 1.27593 1.30056 1.34932 1.43908 1.49700 1.52939 1.69312 1.72118 5.09574 5.12579 5.15922 7.44903 22.28287 22.38780 22.43636 22.48178 22.52496 22.55209 22.57671 22.62861 22.63085 22.70095 31.43419 31.46608 31.47937 31.51173 41.54084 41.56572 191.70472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.338897 -0.266137 -0.237206 -0.224670 -0.222010 -0.641399 0.017437 -0.387386 0.242554 0.517277 -0.364724 -0.306688 -0.562164 0.299338 -0.673913 -0.675465 -0.335781 0.277609 0.208683 0.245439 0.207514 0.240870 0.250736 0.226284 0.232641 0.202420 0.246968 0.234354 0.221562 0.340662 0.346297 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 S O O N N N N C C C C C C C C C C 0.338897 -0.266137 -0.237206 -0.224670 -0.222010 0.045560 0.017437 0.098906 0.242554 0.517277 0.088228 0.184918 -0.562164 0.299338 -0.012568 0.027419 -0.335781 0.00000 2.43827473e+00 -1.37093913e+00 -1.00215497e+00 1.89596158e+02 1.99322077e+00 1.71567105e+02 -9.64599619e+00 -3.20789403e+00 1.18118036e+02 -5.1304 -0.0007 0.0011 0.0020 2.6022 7.5128 24.4913 36.6567 50.0814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4374 36.6222 50.0531 53.9556 57.4405 75.6538 97.4794 108.0103 163.0867 171.0312 205.2185 213.5295 227.0667 265.2490 274.5504 304.1022 320.5803 345.8051 363.9083 370.4713 385.8799 405.3517 410.9651 432.1471 466.3212 498.3283 562.3770 582.9319 591.7647 641.2769 674.6094 677.2010 708.8022 744.1916 748.3418 765.4270 796.6430 856.3402 879.1415 911.2379 984.9142 1028.1969 1049.9855 1067.8065 1086.6765 1095.5853 1109.8391 1179.9507 1186.7691 1202.3238 1217.7389 1264.6109 1293.2638 1313.4947 1327.3455 1341.2403 1363.4952 1371.2405 1387.0473 1397.1626 1445.0027 1463.4576 1471.3106 1475.3061 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