Gaussian 09 GINC-KIMIK2026 CBGUSER 000099729 EM64L-G09RevD.01 27-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 224.21649999999988 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(11,12)/CRV:7.3,9.2,11.1,12.1/rA:28SSOO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9928.inp" -scrdir="/scratch/" chk=000099729.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 000099729 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 32 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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 1 1 2 2 2 3 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 2 14 3 4 5 28 8 13 13 26 27 9 10 15 11 16 17 12 18 19 12 20 21 22 23 14 24 25 2.0958 1.8107 1.63 1.4503 1.4503 0.9859 1.4658 1.2899 1.3772 1.013 1.0149 1.521 1.5212 1.0944 1.5269 1.097 1.0947 1.5266 1.0945 1.0969 1.5287 1.0947 1.0963 1.0963 1.0947 1.5183 1.0941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 8 13 13 26 6 6 6 9 9 10 8 8 8 11 11 16 8 8 8 12 12 18 9 9 9 12 12 20 10 10 10 11 11 22 6 6 7 1 1 1 13 13 24 1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 3 4 5 4 5 5 28 13 26 27 27 9 10 15 10 15 15 11 16 17 16 17 17 12 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 7 14 14 13 24 25 24 25 25 102.4771 104.3344 107.3479 107.3371 107.927 107.9161 120.8091 115.3392 116.5402 122.8469 121.1312 115.9541 109.7105 109.8776 112.7868 103.1386 108.4308 112.4291 104.8494 109.805 113.2789 109.1149 111.8105 107.9178 104.7992 113.6801 109.5951 111.802 109.131 107.7603 106.2618 111.2617 110.4157 111.8087 109.7958 107.3264 106.2368 110.3598 111.313 109.7746 111.8303 107.3529 128.7727 115.6361 115.5901 108.7637 109.8877 109.6714 110.121 109.8035 108.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 14 2 2 2 1 4 5 13 13 13 8 8 26 26 27 27 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 2 2 2 14 14 14 3 3 3 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 4 5 13 24 25 28 28 28 9 10 15 7 14 6 14 6 14 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 12 20 21 12 20 21 12 20 21 11 22 23 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 179.9996 -65.6282 65.6445 -179.9972 59.3889 -59.9022 -58.3028 -172.2646 55.6421 -153.5886 93.6882 -32.6068 -0.1907 -179.8081 -2.8686 176.749 -179.7515 -0.134 -80.1887 162.7107 41.9864 36.8444 -80.2562 159.0194 156.2354 39.1348 -81.5896 79.8761 -42.4899 -163.1321 -37.0388 -159.4048 79.953 -153.6269 84.0071 -36.6351 -22.6475 -144.5691 96.3649 94.9248 -26.9968 -146.0628 -145.7739 92.3045 -26.7615 23.1503 -95.792 145.1125 146.7298 27.7875 -91.308 -94.1595 146.8982 27.8027 -0.3117 119.0141 -121.944 121.2611 -119.4131 -0.3712 -119.73 -0.4041 118.6378 89.7373 -149.7928 -30.2758 -89.932 30.5379 150.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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= 7260 NPrTT= 35314 LenC2= 6315 LenP2D= 19905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00170 0.00454 0.00671 0.00689 0.00882 0.01563 0.01859 0.02117 0.02218 0.02299 0.03585 0.04271 0.04421 0.04827 0.04957 0.05043 0.05271 0.05286 0.05653 0.05800 0.06138 0.06476 0.06817 0.06920 0.07080 0.07115 0.07260 0.07419 0.08178 0.08990 0.09493 0.10079 0.11204 0.11538 0.13093 0.13314 0.14392 0.15220 0.16237 0.16417 0.17514 0.17617 0.19497 0.20748 0.21036 0.22028 0.23613 0.25017 0.25887 0.27366 0.27904 0.27980 0.28979 0.30654 0.30887 0.31864 0.32698 0.34054 0.34067 0.34119 0.34163 0.34254 0.34275 0.34285 0.34327 0.34390 0.34840 0.35930 0.39481 0.45595 0.47823 0.50230 0.50740 0.64402 0.72904 0.82676 0.92105 RFO step: Lambda=-6.55773468D-07. 1 2 3 0.00155837 0.00000273 0.00000000 0.00002734 0.00002723 0.00002723 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 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 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 4.69668 3.57063 3.52573 3.04918 3.08881 1.89673 2.80398 2.49445 2.61628 1.92471 1.95060 2.92705 2.98546 2.10547 2.92073 2.09384 2.08427 2.95666 2.08728 2.09042 2.93547 2.08680 2.08901 2.08619 2.09069 2.85675 2.08728 2.08486 1.67270 1.68091 2.05266 1.86078 1.91602 1.84842 2.05842 1.88457 2.08532 2.10268 2.09694 2.07722 1.89669 1.93153 1.94312 1.81577 1.93791 1.93467 1.80397 1.91012 1.94455 1.92320 1.98391 1.89622 1.85356 1.92456 1.92392 1.94589 1.93918 1.87742 1.80384 1.97537 1.90158 1.97022 1.92114 1.88998 1.83786 1.95501 1.92109 1.95814 1.91826 1.87395 2.22966 2.03892 2.01458 1.95772 1.87815 1.83911 1.96864 1.91036 1.90477 1.35828 -2.89624 -0.53904 1.68542 -0.48975 -2.52056 -3.07772 1.06987 -1.16994 -2.83602 1.46366 -0.69632 -0.06890 3.07965 -0.08878 3.04593 -3.10835 0.02636 -1.42199 2.81236 0.71494 0.63641 -1.41242 2.77335 2.71835 0.66951 -1.42790 1.74391 -0.36672 -2.43707 -0.29030 -2.40094 1.81189 -2.37444 1.79811 -0.27224 -0.74457 -2.88157 1.29801 1.29506 -0.84194 -2.94554 -2.85503 1.29116 -0.81245 -0.16293 -2.29590 1.90376 1.93391 -0.19906 -2.28258 -2.25522 1.89499 -0.18853 0.55640 2.68735 -1.51219 2.69683 -1.45540 0.62824 -1.47236 0.65859 2.74223 1.77194 -2.38704 -0.26287 -1.36356 0.76065 2.88482 -0.00029 -0.00005 0.00010 -0.00018 0.00009 0.00005 -0.00003 -0.00021 0.00012 0.00001 0.00004 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00004 0.00018 -0.00008 -0.00006 0.00010 0.00010 0.00001 -0.00006 -0.00011 0.00010 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00010 0.00000 -0.00005 -0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00317 0.00055 0.00082 -0.00059 0.00042 0.00005 0.00017 -0.00009 0.00027 0.00001 0.00000 -0.00007 -0.00021 0.00000 0.00010 -0.00002 0.00003 0.00009 0.00001 -0.00001 0.00010 0.00003 -0.00002 0.00001 -0.00003 -0.00011 -0.00004 -0.00001 -0.00003 -0.00097 -0.00050 0.00092 0.00051 -0.00029 0.00012 -0.00030 -0.00029 0.00013 0.00010 -0.00037 0.00003 -0.00023 0.00023 -0.00003 -0.00003 0.00002 0.00006 0.00008 -0.00005 0.00013 -0.00019 -0.00001 -0.00012 -0.00004 0.00012 0.00008 0.00003 -0.00006 0.00005 -0.00017 0.00017 -0.00008 0.00006 -0.00002 -0.00007 -0.00004 0.00017 -0.00019 0.00016 -0.00002 0.00013 0.00024 -0.00037 -0.00027 -0.00019 -0.00035 0.00032 0.00043 0.00000 0.00018 -0.00001 0.00064 0.00035 0.00025 0.00050 0.00156 0.00242 0.00214 0.00154 0.00169 0.00167 0.00104 0.00062 -0.00142 -0.00099 -0.00013 0.00030 0.00021 -0.00001 -0.00002 -0.00006 -0.00028 -0.00029 -0.00008 -0.00029 -0.00030 -0.00055 -0.00056 -0.00052 -0.00046 -0.00047 -0.00043 -0.00042 -0.00042 -0.00038 0.00061 0.00077 0.00078 0.00079 0.00095 0.00096 0.00073 0.00090 0.00091 0.00080 0.00110 0.00105 0.00073 0.00102 0.00097 0.00072 0.00101 0.00096 -0.00087 -0.00108 -0.00112 -0.00109 -0.00129 -0.00134 -0.00112 -0.00133 -0.00137 -0.00052 -0.00073 -0.00021 -0.00090 -0.00111 -0.00058 -0.00068 -0.00027 0.00003 -0.00016 -0.00015 0.00005 -0.00004 -0.00017 0.00006 -0.00001 -0.00004 0.00013 0.00020 -0.00003 -0.00002 0.00000 0.00000 -0.00025 0.00002 0.00002 -0.00006 0.00000 0.00000 0.00003 0.00003 0.00006 0.00006 0.00002 0.00033 0.00026 -0.00040 0.00015 0.00021 0.00001 -0.00012 -0.00040 0.00035 -0.00015 0.00004 0.00012 0.00000 -0.00002 -0.00020 0.00021 0.00003 0.00001 0.00014 -0.00008 0.00000 -0.00020 0.00019 -0.00005 0.00007 -0.00025 0.00032 -0.00026 0.00009 0.00002 -0.00008 0.00012 -0.00012 0.00009 -0.00004 0.00002 -0.00011 0.00002 -0.00009 0.00037 -0.00020 0.00000 -0.00006 0.00000 0.00006 0.00028 0.00013 0.00001 -0.00029 -0.00008 -0.00003 0.00078 0.00105 0.00064 -0.00036 -0.00027 -0.00030 0.00439 0.00463 0.00464 -0.00137 -0.00160 -0.00147 -0.00042 -0.00019 0.00036 0.00014 0.00025 0.00003 -0.00153 -0.00134 -0.00123 -0.00145 -0.00125 -0.00114 -0.00130 -0.00110 -0.00099 0.00238 0.00279 0.00271 0.00228 0.00269 0.00261 0.00212 0.00253 0.00246 0.00004 -0.00009 -0.00011 -0.00007 -0.00020 -0.00022 -0.00015 -0.00028 -0.00030 -0.00226 -0.00266 -0.00261 -0.00266 -0.00306 -0.00301 -0.00274 -0.00314 -0.00309 0.00141 0.00158 0.00169 0.00156 0.00172 0.00183 0.00161 0.00177 0.00188 -0.00008 0.00008 -0.00021 0.00012 0.00028 -0.00002 -0.00385 0.00027 0.00084 -0.00075 0.00027 0.00010 0.00013 -0.00025 0.00033 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00006 -0.00002 0.00003 -0.00014 0.00003 0.00002 0.00004 0.00004 -0.00003 0.00004 0.00000 -0.00005 0.00002 0.00000 0.00030 -0.00071 -0.00090 0.00106 0.00073 -0.00028 0.00000 -0.00070 0.00006 -0.00002 0.00015 -0.00025 -0.00001 -0.00027 0.00005 0.00028 -0.00003 0.00000 0.00025 -0.00001 -0.00008 -0.00008 -0.00003 -0.00005 0.00012 -0.00033 0.00038 -0.00023 0.00008 -0.00001 0.00005 -0.00007 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00007 0.00004 0.00014 -0.00008 0.00000 0.00007 0.00024 -0.00031 0.00001 -0.00006 -0.00033 0.00003 0.00035 -0.00003 0.00096 0.00103 0.00129 -0.00001 -0.00002 0.00021 0.00595 0.00705 0.00678 0.00022 0.00004 0.00020 0.00063 0.00042 -0.00105 -0.00085 0.00012 0.00033 -0.00132 -0.00135 -0.00124 -0.00150 -0.00153 -0.00142 -0.00136 -0.00139 -0.00128 0.00183 0.00222 0.00221 0.00182 0.00221 0.00219 0.00170 0.00209 0.00207 0.00062 0.00066 0.00066 0.00071 0.00075 0.00075 0.00056 0.00060 0.00061 -0.00147 -0.00157 -0.00155 -0.00193 -0.00203 -0.00201 -0.00204 -0.00215 -0.00213 0.00054 0.00052 0.00056 0.00047 0.00044 0.00048 0.00048 0.00045 0.00049 -0.00061 -0.00065 -0.00042 -0.00079 -0.00083 -0.00060 4.69283 3.57091 3.52658 3.04844 3.08908 1.89683 2.80412 2.49420 2.61660 1.92471 1.95055 2.92710 2.98547 2.10544 2.92080 2.09382 2.08430 2.95652 2.08731 2.09043 2.93551 2.08684 2.08899 2.08624 2.09070 2.85670 2.08730 2.08486 1.67300 1.68021 2.05176 1.86184 1.91674 1.84814 2.05842 1.88387 2.08538 2.10266 2.09709 2.07697 1.89668 1.93125 1.94317 1.81604 1.93788 1.93466 1.80422 1.91011 1.94448 1.92312 1.98388 1.89617 1.85368 1.92423 1.92430 1.94566 1.93925 1.87740 1.80389 1.97530 1.90161 1.97019 1.92115 1.88999 1.83783 1.95494 1.92113 1.95827 1.91819 1.87396 2.22973 2.03917 2.01427 1.95772 1.87809 1.83878 1.96867 1.91071 1.90474 1.35924 -2.89521 -0.53775 1.68541 -0.48977 -2.52035 -3.07177 1.07693 -1.16316 -2.83580 1.46370 -0.69611 -0.06827 3.08008 -0.08984 3.04508 -3.10823 0.02669 -1.42331 2.81100 0.71370 0.63492 -1.41395 2.77193 2.71699 0.66812 -1.42919 1.74575 -0.36450 -2.43487 -0.28848 -2.39873 1.81409 -2.37274 1.80020 -0.27017 -0.74396 -2.88091 1.29868 1.29576 -0.84119 -2.94479 -2.85447 1.29176 -0.81183 -0.16440 -2.29748 1.90220 1.93198 -0.20109 -2.28460 -2.25727 1.89284 -0.19066 0.55695 2.68787 -1.51163 2.69730 -1.45496 0.62872 -1.47189 0.65904 2.74272 1.77133 -2.38769 -0.26329 -1.36434 0.75982 2.88422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000047 0.007166 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.747398e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 2 14 3 4 5 28 8 13 13 26 27 9 10 15 11 16 17 12 18 19 12 20 21 22 23 14 24 25 2.4854 1.8895 1.8657 1.6136 1.6345 1.0037 1.4838 1.32 1.3845 1.0185 1.0322 1.5489 1.5798 1.1142 1.5456 1.108 1.1029 1.5646 1.1045 1.1062 1.5534 1.1043 1.1055 1.104 1.1063 1.5117 1.1045 1.1033 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 2 1 1 1 3 3 4 2 8 13 13 26 6 6 6 9 9 10 8 8 8 11 11 16 8 8 8 12 12 18 9 9 9 12 12 20 10 10 10 11 11 22 6 6 7 1 1 1 13 13 24 1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 3 4 5 4 5 5 28 13 26 27 27 9 10 15 10 15 15 11 16 17 16 17 17 12 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 7 14 14 13 24 25 24 25 25 95.8388 96.3093 117.6086 106.6147 109.7796 105.9068 117.9387 107.9782 119.4801 120.4745 120.146 119.0158 108.6721 110.6685 111.3325 104.0357 111.034 110.8483 103.3599 109.4418 111.4146 110.1913 113.6699 108.6453 106.2011 110.2694 110.2322 111.4914 111.1066 107.5681 103.3524 113.1805 108.9524 112.8853 110.0731 108.2878 105.3018 112.014 110.0705 112.193 109.9083 107.3697 127.75 116.8218 115.4272 112.1688 107.6098 105.3735 112.7945 109.4556 109.1355 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 14 2 2 2 1 4 5 13 13 13 8 8 26 26 27 27 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 6 6 6 7 7 1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 2 2 2 14 14 14 3 3 3 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 3 4 5 13 24 25 28 28 28 9 10 15 7 14 6 14 6 14 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 12 20 21 12 20 21 12 20 21 11 22 23 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 1 24 25 1 24 77.8236 -165.9424 -30.8846 96.5676 -28.0608 -144.4172 -176.3402 61.2992 -67.0325 -162.4918 83.8616 -39.8961 -3.9477 176.4512 -5.0869 174.5189 -178.0955 1.5104 -81.4742 161.1363 40.9631 36.4638 -80.9257 158.9011 155.7498 38.3603 -81.8129 99.9189 -21.0116 -139.6341 -16.6332 -137.5636 103.8139 -136.0455 103.024 -15.5985 -42.661 -165.1018 74.3705 74.2013 -48.2395 -168.7672 -163.5812 73.978 -46.5497 -9.3354 -131.5456 109.0774 110.8048 -11.4054 -130.7824 -129.2149 108.5749 -10.8021 31.8795 153.9741 -86.6421 154.517 -83.3884 35.9954 -84.3602 37.7344 157.1182 101.5247 -136.7672 -15.0614 -78.1261 43.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.21649999999988 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(11,12)/CRV:7.3,9.2,11.1,12.1/rA:28SSOO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.095825 0.000000 2.956502 1.629988 0.000000 2.882458 1.450317 2.493107 0.000000 2.882234 1.450270 2.492898 2.522159 0.000000 3.367929 5.101830 6.216465 5.720846 5.182682 0.000000 3.426848 5.155661 6.265033 5.218942 5.788000 2.405265 0.000000 4.617786 6.489862 7.510199 7.068122 6.631202 1.465846 2.817352 0.000000 5.738958 7.449881 8.501752 8.135510 7.326807 2.442566 4.234371 1.521019 0.000000 4.817672 6.840398 7.569784 7.550288 7.108948 2.445180 3.493045 1.521152 2.383116 0.000000 5.843822 7.530086 8.364816 8.443716 7.314844 3.029958 5.118667 2.415619 1.526876 2.443840 0.000000 5.278676 7.144703 7.764572 8.082959 7.170653 3.028043 4.743882 2.414669 2.444483 1.526572 1.528696 0.000000 2.711561 4.439690 5.630468 4.802177 4.802034 1.289906 1.377156 2.345694 3.587599 3.184503 4.288866 4.076363 0.000000 1.810683 3.051363 4.422546 3.397846 3.397803 2.379895 2.451163 3.735375 4.777404 4.488284 5.288516 5.119372 1.518331 0.000000 5.099415 6.955351 8.051617 7.331211 7.211514 2.142216 2.508778 1.094411 2.136306 2.186776 3.340837 3.361506 2.543539 4.031503 0.000000 6.684808 8.457062 9.506118 9.076282 8.390153 3.374526 4.772307 2.155809 1.096976 2.784382 2.152132 2.973975 4.384909 5.690864 2.343636 0.000000 5.879435 7.374941 8.559322 8.017531 7.094946 2.616394 4.496207 2.197289 1.094737 3.357797 2.184461 3.351234 3.712103 4.693949 2.659391 1.772210 0.000000 4.169596 6.248938 6.840823 6.936290 6.699910 2.629552 3.175877 2.202073 3.361244 1.094484 3.354532 2.183894 2.997850 4.166284 2.733602 3.842817 4.233210 0.000000 5.787693 7.842680 8.552152 8.475209 8.171986 3.375593 4.022796 2.153224 2.778852 1.096935 2.966682 2.152043 4.010468 5.413420 2.394554 2.741826 3.836730 1.770197 0.000000 6.923933 8.594567 9.392779 9.530774 8.328842 4.094919 6.101923 3.316579 2.177617 3.210526 1.094716 2.186034 5.346642 6.374678 4.096532 2.333051 2.754787 4.180160 3.438413 0.000000 5.573537 7.046387 7.883854 8.051446 6.651399 3.074422 5.404313 2.972859 2.168173 3.182099 1.096279 2.161914 4.347930 5.061970 3.976097 3.007165 2.363852 3.905633 3.907189 1.764951 0.000000 4.654701 6.416819 6.906872 7.474857 6.408706 3.064759 4.862761 2.966200 3.177295 2.167181 2.161626 1.096255 4.025542 4.789592 3.996490 3.909680 3.893221 2.365960 3.009367 2.906196 2.270868 0.000000 6.188543 8.073047 8.564448 9.037961 8.132129 4.093890 5.621444 3.318684 3.216026 2.177988 2.186302 1.094716 5.087032 6.159697 4.126598 3.453454 4.183347 2.748344 2.336827 2.342481 2.902398 1.765232 0.000000 2.413152 3.169944 4.631841 3.022039 3.687737 3.238622 2.568625 4.463926 5.549797 5.306779 6.233476 6.092364 2.155263 1.094054 4.527587 6.378329 5.399976 4.956141 6.136211 7.305894 6.056207 5.831791 7.121894 0.000000 2.410630 3.172006 4.632027 3.693084 3.023379 2.516648 3.315200 3.958931 4.685620 4.852437 5.126036 5.220316 2.151664 1.094615 4.386104 5.674185 4.395100 4.715191 5.833330 6.180405 4.705214 4.850184 6.299742 1.777212 0.000000 4.281763 6.113499 7.144874 6.205181 6.739084 2.739134 1.012978 2.592023 4.013905 3.137225 4.979450 4.556517 2.106181 3.405190 2.007659 4.340272 4.436303 2.927938 3.409005 5.863719 5.462635 4.876994 5.314454 3.572578 4.195368 0.000000 3.447069 4.939558 6.035957 4.743996 5.748875 3.294799 1.014934 3.831392 5.235908 4.436027 6.109552 5.686462 2.090907 2.606224 3.477900 5.767135 5.436892 3.984158 4.935738 7.106621 6.342375 5.720976 6.549107 2.336503 3.588035 1.719336 0.000000 3.102416 2.237064 0.985922 3.372937 2.747859 6.175651 6.509569 7.416755 8.327412 7.339283 8.017740 7.367776 5.769656 4.693099 8.066327 9.342934 8.439395 6.622710 8.335560 9.000968 7.502595 6.432707 8.102316 5.105288 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74112 1.22724 0.97845 1.00769 1.09669 0.84483 1.78990 1.80699 1.79937 0.21161 0.20924 0.21047 0.59430 0.81418 0.71486 0.38855 0.79072 0.62217 0.74098 1.22748 0.97513 1.00741 1.17106 0.44404 1.79965 1.79997 1.79853 0.20819 0.20755 0.20833 0.74392 0.74960 0.72915 0.52362 0.32163 0.38519 1.13237 0.85939 0.94293 0.94822 1.18090 1.08124 1.19526 0.47885 0.30871 0.44693 1.13262 0.85896 0.96796 1.00528 1.16847 0.98107 1.23338 0.40623 0.29378 0.44430 1.13259 0.85899 0.96444 1.00260 1.22157 1.13148 1.03735 0.45915 0.38616 0.30373 1.15976 0.83028 0.88417 0.75242 0.92181 1.05367 0.95526 -0.06972 0.26424 0.27744 1.15905 0.83138 0.81904 0.72244 1.00151 1.02421 1.13580 0.23073 0.26421 0.45047 1.17432 0.81405 0.73737 0.55645 0.82019 0.92423 0.87929 0.00893 0.19932 0.07432 1.17427 0.81412 0.72901 0.61182 0.90048 0.86552 0.91311 0.17708 0.07980 0.21053 1.17427 0.81415 0.72984 0.60082 0.92490 0.87088 0.88403 0.25462 0.08155 0.14275 1.17426 0.81426 0.72776 0.58669 0.92780 0.88183 0.87037 0.23228 0.12600 0.09803 1.17426 0.81425 0.72757 0.59114 0.92530 0.87696 0.87668 0.21876 0.11940 0.11083 1.17438 0.81422 0.77444 0.26793 0.90564 0.83769 0.81922 -0.10296 0.10488 0.14775 1.17422 0.81406 0.71937 0.86130 0.87724 0.93010 0.89537 0.10535 0.24106 0.18965 0.52885 0.26849 0.51953 0.28192 0.51674 0.24406 0.51907 0.23870 0.51860 0.27395 0.52089 0.26584 0.51874 0.24066 0.51914 0.24561 0.52072 0.26409 0.51082 0.20737 0.50522 0.15438 0.49296 0.16718 0.49368 0.18313 0.46681 0.12253 -4.2716 1.6932 -2.7900 5.3757 -116.2495 -87.5253 -101.8266 -9.8370 -2.9205 2.9786 -14.3824 14.3418 0.0405 -9.8370 -2.9205 2.9786 -238.6254 26.7069 15.2896 -23.7580 -25.3356 -16.3502 -40.7419 7.0013 -19.0731 23.6033 -6059.6633 -703.7504 -481.0585 -125.4743 10.6724 -48.9640 -11.3070 8.0610 10.0313 -1013.5089 -1042.6707 -202.6442 57.2862 -31.4979 7.0353 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 0 224.21649999999988 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:7.3,9.2,10.1;2.1,3.1,4.3/rA:28S1S3OO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485375 0.000000 3.267607 1.865738 0.000000 3.535199 1.613559 2.849924 0.000000 3.342443 1.634526 2.797191 2.783278 0.000000 3.636939 5.253188 6.070550 6.543231 4.896621 0.000000 3.416502 3.772733 4.933121 4.998293 2.870979 2.428346 0.000000 4.925946 6.322410 7.324156 7.509684 5.728473 1.483804 2.905661 0.000000 6.021891 7.676042 8.514650 8.905518 7.165737 2.464238 4.390991 1.548929 0.000000 5.158844 6.556714 7.850964 7.467592 6.094075 2.520388 3.425641 1.579837 2.466174 0.000000 6.083494 8.028891 8.958938 9.101764 7.782520 3.046340 5.131740 2.427832 1.545586 2.478656 0.000000 6.027346 7.767329 8.977584 8.641263 7.489827 3.369789 4.871284 2.514589 2.431203 1.564595 1.553382 0.000000 2.830399 4.027900 4.902311 5.379057 3.581922 1.320008 1.384474 2.423193 3.688236 3.222383 4.314063 4.382417 0.000000 1.889496 3.271507 3.716355 4.746060 3.289976 2.414234 2.449357 3.799035 4.836626 4.570928 5.311286 5.548988 1.511725 0.000000 5.395280 6.395437 7.392036 7.616756 5.530334 2.155423 2.687128 1.114167 2.208932 2.233864 3.392908 3.378757 2.648153 4.098081 0.000000 6.994042 8.483858 9.380137 9.693429 7.821090 3.401872 4.973430 2.183887 1.108012 2.868742 2.190594 2.781937 4.506897 5.765154 2.416723 0.000000 6.086976 7.782373 8.386518 9.127542 7.300751 2.595995 4.675726 2.205264 1.102948 3.433818 2.230267 3.426759 3.794441 4.708245 2.713180 1.795996 0.000000 4.345428 5.729525 7.128950 6.519462 5.436509 2.548836 3.073762 2.219223 3.331183 1.104541 3.171068 2.221312 2.916651 4.106735 2.865124 3.904049 4.161392 0.000000 5.917109 6.993027 8.393648 7.823298 6.340019 3.373622 3.699232 2.219980 3.089769 1.106201 3.300861 2.217689 3.872212 5.313806 2.375733 3.123738 4.106721 1.783618 0.000000 7.108696 9.114409 9.999703 10.182922 8.879405 4.093576 6.210555 3.424241 2.225299 3.438594 1.104287 2.228592 5.385126 6.334848 4.282029 2.507612 2.712213 4.184618 4.110498 0.000000 5.407247 7.547740 8.363861 8.622907 7.500389 2.804699 5.074641 2.763014 2.172719 2.924015 1.105458 2.194033 4.042494 4.768405 3.839899 3.088376 2.484197 3.280946 3.932964 1.790978 0.000000 5.924667 7.777949 9.038021 8.502843 7.707583 3.886071 5.324593 3.355763 3.388992 2.227458 2.219742 1.103967 4.791733 5.785387 4.287360 3.854721 4.279369 2.391764 2.904193 2.756731 2.442486 0.000000 7.070762 8.687317 9.954785 9.524354 8.295958 4.289588 5.609214 3.178126 2.896695 2.204546 2.192580 1.106347 5.281162 6.541708 3.810644 2.818995 3.946890 3.008118 2.350722 2.443798 3.079649 1.781009 0.000000 2.460284 2.959822 3.061796 4.558492 2.774560 3.255766 2.679055 4.523612 5.595097 5.405270 6.252598 6.499848 2.190696 1.104541 4.588615 6.440140 5.384665 4.979226 6.025475 7.267911 5.774236 6.806666 7.443066 0.000000 2.427484 4.177472 4.303726 5.621228 4.342173 2.495559 3.358654 3.966855 4.678284 4.877633 5.076671 5.596745 2.147911 1.103260 4.419469 5.683653 4.354040 4.539815 5.748116 6.005556 4.395311 5.824824 6.621835 1.798921 0.000000 4.276131 4.603121 5.885316 5.669823 3.596245 2.715554 1.018514 2.637055 4.159575 2.944469 4.940156 4.485849 2.093901 3.394632 2.213112 4.552323 4.630152 2.759676 2.947318 5.983678 5.094185 5.032274 5.065948 3.680994 4.216136 0.000000 3.299164 2.984878 4.189168 4.205100 1.869895 3.331333 1.032215 3.936235 5.410164 4.377443 6.126114 5.830604 2.101812 2.595506 3.673468 5.994751 5.637788 3.893311 4.592254 7.212993 5.999093 6.201326 6.576505 2.488492 3.648928 1.767125 0.000000 4.209170 2.375796 1.003704 3.038344 3.015639 6.870236 5.498828 8.055082 9.291536 8.589836 9.814450 9.791920 5.647552 4.565437 8.017839 10.106059 9.167473 7.879075 9.049681 10.867098 9.268773 9.886157 10.735174 3.793202 5.198983 6.401433 4.646236 0.000000 1.3185160 0.2057694 0.2040170 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= 178 178 178 178 178 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 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 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 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 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 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 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= 7260 NPrTT= 35314 LenC2= 6273 LenP2D= 19702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.96D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1404.55687370188 -1404.06050918631 0.496364515571 -1404.80286076584 -0.742351579525 -1402.39603084768 2.406829918155 -1405.10643468112 -2.710403833441 -1405.18586491048 -0.079430229361 -1405.24150151640 -0.055636605914 -1405.24800245913 -0.006500942736 -1405.24906768921 -0.001065230073 -1405.24917482100 -0.000107131797 -1405.24918810943 -0.000013288423 -1405.24918947128 -0.000001361850 -1405.24921467397 -0.000025202690 -1405.24921491865 -0.000000244682 -1405.24921471644 0.000000202213 -1405.24921500430 -0.000000287859 -1405.24921501745 -0.000000013155 -1405.24921501808 -0.000000000631 -1405.24921501817 -0.000000000086 -1405.24921501819 -0.000000000024 -1405.24921501818 0.000000000017 -1405.24921502 21 1.402526915322e+03 -5.702304119277e+03 1.701252768632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68057752e+00 6.66169971e-01 -1.09767242e+00 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.061266218 -0.010855975 -0.067947368 -0.038693613 -0.007583621 -0.046233271 0.038339489 -0.034599924 -0.064377267 0.085241457 0.144985749 0.006914301 -0.013602476 -0.099830742 0.145063646 -0.013977606 -0.009245297 0.006317791 0.003507926 0.015493128 -0.009477093 -0.000767405 0.003276025 0.010053363 -0.007919915 -0.001354269 0.009159959 -0.003869631 0.001603071 -0.015468901 -0.003125429 -0.012812586 0.010052957 0.003417105 -0.012872378 -0.009197642 0.022130822 -0.006373366 0.004856265 -0.003345935 0.018980885 0.025335726 -0.001244626 0.013186174 -0.002362024 -0.005140196 0.005619150 -0.000634233 0.002781293 0.003359692 0.004380500 0.005010040 0.002873567 -0.003996254 -0.004868213 0.004980294 -0.002866647 -0.005681669 -0.003320427 0.002089650 0.002364456 -0.002419744 0.003314909 0.003840262 -0.002823881 -0.001583001 -0.003563318 -0.002909198 -0.004858527 0.005890971 0.004990972 0.000458416 -0.003582881 -0.002438281 0.001306772 -0.004218252 -0.002500553 -0.000291042 0.002778827 0.000399513 0.000751950 -0.000435265 -0.007807976 -0.000762936 0.145063646 0.031340056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1405.35670064782 -1405.35689290291 -0.000192255093 -1405.35686554851 0.000027354405 -1405.35689199046 -0.000026441949 -1405.35689352646 -0.000001536007 -1405.35689488017 -0.000001353711 -1405.35702562146 -0.000130741286 -1405.35702534613 0.000000275325 -1405.35702528454 0.000000061591 -1405.35702500702 0.000000277519 -1405.35702576617 -0.000000759143 -1405.35702588490 -0.000000118728 -1405.35702588909 -0.000000004193 -1405.35702588982 -0.000000000734 -1405.35702588988 -0.000000000054 -1405.35702588991 -0.000000000035 -1405.35702588993 -0.000000000017 -1405.35702589 17 1.400324155983e+03 -5.617359670004e+03 1.660759308098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.320402 -88.132807 -18.818138 -18.811461 -18.807035 -14.029217 -13.993228 -9.992531 -9.958379 -9.935557 -9.901136 -9.892324 -9.889700 -9.886077 -7.910816 -7.731003 -5.930906 -5.929895 -5.926929 -5.756190 -5.750411 -5.738833 -1.014116 -0.932309 -0.918477 -0.889799 -0.809313 -0.754023 -0.735610 -0.662908 -0.641660 -0.638408 -0.603033 -0.542164 -0.517242 -0.509040 -0.501297 -0.487588 -0.458088 -0.454156 -0.435551 -0.432319 -0.415127 -0.394727 -0.390738 -0.382372 -0.373015 -0.362989 -0.328736 -0.315103 -0.302104 -0.299800 -0.298282 -0.297051 -0.294438 -0.292302 -0.282651 -0.278534 -0.276685 -0.266259 -0.236382 -0.215018 -0.209638 -0.193207 -0.115518 -0.057168 -0.055441 -0.011975 0.024068 0.036856 0.050080 0.082523 0.096242 0.106131 0.111621 0.120370 0.126043 0.128212 0.143525 0.145378 0.152301 0.163109 0.171608 0.188884 0.192609 0.207523 0.218912 0.226675 0.230125 0.245801 0.265362 0.267478 0.278844 0.286140 0.290293 0.300034 0.303279 0.322314 0.338636 0.343746 0.364506 0.375632 0.386414 0.398989 0.416756 0.420598 0.422850 0.440165 0.445783 0.448803 0.459024 0.470111 0.475744 0.487995 0.495519 0.502658 0.535176 0.540059 0.548578 0.552937 0.569512 0.592936 0.603595 0.618444 0.647242 0.665506 0.693283 0.705139 0.711644 0.725722 0.755667 0.770924 0.785543 0.791554 0.857925 0.869486 0.873635 0.884143 0.912046 0.939658 0.969573 0.976441 1.003707 1.016620 1.049128 1.062028 1.081515 1.096874 1.115437 1.134437 1.156151 1.169654 1.209351 1.219066 1.250347 1.309303 1.350415 1.366867 1.403081 1.432961 1.509941 1.549009 4.973202 5.009321 5.027024 5.100323 5.113672 5.159123 7.094871 7.309583 22.406641 22.478086 22.594747 22.604245 22.614770 22.661543 22.676198 31.462800 31.549268 41.330717 41.368538 41.415563 191.285109 191.534483 121.098344 121.096471 29.119466 29.118267 29.118939 22.045876 22.046444 15.957770 15.955230 15.959261 15.958102 15.958635 15.957025 15.958234 18.407597 18.396331 17.470086 17.475884 17.478824 17.455388 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74120 1.22710 0.98056 1.00651 1.11250 0.88821 1.79338 1.79527 1.80144 0.21308 0.21290 0.21077 0.61153 0.63425 0.73341 0.60718 0.64935 0.66286 0.74121 1.22713 0.97999 1.00476 1.18767 0.59573 1.79634 1.79658 1.79387 0.21028 0.20967 0.20961 0.67432 0.68534 0.65497 0.49978 0.42264 0.34568 1.13269 0.85915 0.96929 0.96185 1.07338 1.18232 1.06972 0.36377 0.48595 0.45874 1.13292 0.85881 0.99046 1.01269 1.09058 1.21759 0.93221 0.42862 0.48002 0.33242 1.13283 0.85897 0.97619 1.01119 1.13890 0.91032 1.21863 0.47258 0.32539 0.50716 1.15981 0.83027 0.88481 0.76422 0.90658 1.07054 0.92275 -0.06652 0.30805 0.29968 1.15912 0.83128 0.82361 0.75212 1.01957 1.01537 1.10134 0.24843 0.26172 0.42247 1.17442 0.81409 0.73420 0.59980 0.82889 0.88917 0.85776 0.03226 0.17761 0.08374 1.17433 0.81415 0.72783 0.63560 0.87389 0.87096 0.90671 0.12017 0.11510 0.20179 1.17435 0.81421 0.72703 0.62841 0.89791 0.89373 0.84867 0.18080 0.16913 0.11519 1.17432 0.81427 0.72722 0.61453 0.92523 0.88778 0.83841 0.24760 0.13929 0.06955 1.17433 0.81427 0.72590 0.61771 0.88206 0.88297 0.88092 0.15721 0.16176 0.12548 1.17447 0.81427 0.78127 0.24961 0.91627 0.81490 0.80071 -0.08424 0.05160 0.16493 1.17432 0.81411 0.71685 0.88425 0.89187 0.91060 0.85591 0.18497 0.24831 0.18067 0.51759 0.26656 0.51378 0.29530 0.51274 0.25162 0.51385 0.25142 0.51477 0.27262 0.51545 0.26135 0.51239 0.25955 0.51531 0.26844 0.51559 0.27242 0.49894 0.19306 0.49836 0.17515 0.49280 0.16834 0.46802 0.14949 0.47299 0.14613 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 S S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.118478 0.964446 -0.556865 -0.476314 -0.552146 -0.080196 -0.635033 -0.191930 -0.440539 -0.449431 -0.438200 -0.422610 0.316225 -0.861851 0.215852 0.190925 0.235637 0.234727 0.212612 0.223192 0.228060 0.216249 0.211985 0.308005 0.326488 0.338863 0.382486 0.380882 0.00000 -8.98841821e-01 8.08223700e-01 5.07542654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2846 2.0543 1.2900 3.3322 -96.7638 -100.4552 -105.2084 1.0886 11.8998 -0.0698 4.0453 0.3540 -4.3993 1.0886 11.8998 -0.0698 -69.4076 34.4188 89.7929 -42.8659 47.2611 66.6326 -53.9770 10.3834 20.5318 7.4728 -5358.6273 -629.9335 -706.1392 52.0739 502.2349 -156.3753 10.5831 339.4073 12.7991 -1108.2496 -1223.1717 -211.5274 35.7107 96.7989 -45.2041 0 -1405.3570259 3.689E-9 8.027E-5 3.0075916,0.2631681,-3.2707596,0.8093123,8.8471828,-0.0518984 C01 [X(C7H14N2O3S2)] -0.8988418 0.8082237 0.5075427 @ 0.000240200 0.000225112 0.000011120 -0.000087741 -0.000256499 -0.000182880 0.000004912 -0.000138470 0.000134190 -0.000150119 0.000022984 0.000117173 0.000005397 0.000106713 -0.000027115 0.000165930 0.000162381 -0.000120880 0.000025210 0.000069299 -0.000026675 0.000008251 0.000024345 0.000063231 -0.000016930 -0.000045102 0.000015590 -0.000024649 -0.000010775 0.000018450 0.000011527 -0.000015190 0.000019146 0.000013011 -0.000006992 -0.000003112 -0.000223322 -0.000213466 0.000133476 -0.000002415 -0.000043114 -0.000149238 0.000015490 -0.000004424 -0.000003154 0.000003890 0.000010963 -0.000000323 -0.000003909 0.000003342 0.000018853 0.000013489 -0.000001626 0.000008540 0.000016504 0.000001828 -0.000024277 -0.000010931 -0.000011685 0.000009248 0.000006699 0.000015464 0.000002100 -0.000022262 -0.000003596 -0.000023228 -0.000010623 0.000009021 0.000013210 -0.000010849 0.000018654 0.000027839 0.000012430 -0.000036392 0.000029373 -0.000014219 -0.000001254 -0.000005207 0.000030527 0.000040222 -0.000014629 0.000004502 0.000078257 -0.000040819 224.21649999999988 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:7.3,9.2,10.1;2.1,3.1,4.3/rA:28S1S3OO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000099729 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14N2O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.21649999999988 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:7.3,9.2,10.1;2.1,3.1,4.3/rA:28S1S3OO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11527.inp" -scrdir="/scratch/" chk=000099729-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 000099729 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 32 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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| 0.000451 0.000122 0.077867 0.031916 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.747033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.9192189123 184 416 184 63 63 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 0 224.21649999999988 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:7.3,9.2,10.1;2.1,3.1,4.3/rA:28S1S3OO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485375 0.000000 3.267607 1.865739 0.000000 3.535199 1.613558 2.849923 0.000000 3.342443 1.634526 2.797191 2.783278 0.000000 3.636939 5.253187 6.070550 6.543230 4.896621 0.000000 3.416501 3.772733 4.933121 4.998293 2.870979 2.428345 0.000000 4.925946 6.322410 7.324156 7.509684 5.728473 1.483805 2.905661 0.000000 6.021891 7.676041 8.514650 8.905518 7.165737 2.464239 4.390991 1.548929 0.000000 5.158844 6.556713 7.850964 7.467591 6.094076 2.520388 3.425641 1.579837 2.466173 0.000000 6.083494 8.028891 8.958938 9.101764 7.782520 3.046341 5.131740 2.427832 1.545586 2.478656 0.000000 6.027346 7.767329 8.977584 8.641263 7.489827 3.369790 4.871284 2.514589 2.431203 1.564595 1.553383 0.000000 2.830398 4.027899 4.902311 5.379056 3.581922 1.320008 1.384474 2.423194 3.688237 3.222383 4.314063 4.382418 0.000000 1.889496 3.271507 3.716356 4.746059 3.289976 2.414234 2.449356 3.799035 4.836626 4.570928 5.311286 5.548988 1.511724 0.000000 5.395279 6.395436 7.392036 7.616755 5.530333 2.155423 2.687127 1.114167 2.208932 2.233863 3.392909 3.378758 2.648153 4.098080 0.000000 6.994042 8.483857 9.380137 9.693428 7.821089 3.401872 4.973430 2.183886 1.108011 2.868741 2.190594 2.781937 4.506897 5.765153 2.416723 0.000000 6.086976 7.782373 8.386519 9.127541 7.300752 2.595995 4.675726 2.205264 1.102949 3.433819 2.230268 3.426760 3.794441 4.708245 2.713181 1.795997 0.000000 4.345428 5.729525 7.128951 6.519463 5.436510 2.548836 3.073762 2.219223 3.331182 1.104541 3.171068 2.221312 2.916652 4.106734 2.865123 3.904048 4.161392 0.000000 5.917109 6.993026 8.393648 7.823297 6.340019 3.373622 3.699231 2.219979 3.089769 1.106201 3.300861 2.217689 3.872212 5.313806 2.375732 3.123738 4.106721 1.783618 0.000000 7.108696 9.114409 9.999703 10.182922 8.879404 4.093576 6.210554 3.424241 2.225299 3.438594 1.104287 2.228593 5.385126 6.334848 4.282030 2.507612 2.712213 4.184617 4.110499 0.000000 5.407247 7.547740 8.363862 8.622907 7.500389 2.804700 5.074641 2.763014 2.172720 2.924015 1.105459 2.194034 4.042495 4.768405 3.839900 3.088377 2.484198 3.280945 3.932965 1.790978 0.000000 5.924667 7.777948 9.038021 8.502842 7.707583 3.886071 5.324592 3.355763 3.388992 2.227458 2.219742 1.103967 4.791733 5.785387 4.287360 3.854721 4.279370 2.391763 2.904193 2.756732 2.442486 0.000000 7.070762 8.687317 9.954785 9.524354 8.295959 4.289588 5.609214 3.178126 2.896695 2.204546 2.192580 1.106347 5.281162 6.541708 3.810644 2.818995 3.946890 3.008117 2.350723 2.443798 3.079649 1.781009 0.000000 2.460284 2.959822 3.061796 4.558491 2.774560 3.255765 2.679055 4.523611 5.595097 5.405270 6.252598 6.499848 2.190695 1.104541 4.588615 6.440139 5.384665 4.979226 6.025475 7.267910 5.774236 6.806666 7.443065 0.000000 2.427484 4.177472 4.303727 5.621228 4.342173 2.495559 3.358654 3.966855 4.678284 4.877633 5.076671 5.596745 2.147911 1.103260 4.419468 5.683653 4.354040 4.539815 5.748116 6.005556 4.395311 5.824825 6.621835 1.798920 0.000000 4.276131 4.603120 5.885316 5.669823 3.596244 2.715554 1.018513 2.637055 4.159576 2.944470 4.940157 4.485850 2.093901 3.394631 2.213112 4.552323 4.630153 2.759678 2.947318 5.983679 5.094186 5.032274 5.065949 3.680993 4.216136 0.000000 3.299163 2.984878 4.189168 4.205099 1.869895 3.331332 1.032215 3.936235 5.410164 4.377443 6.126113 5.830603 2.101811 2.595506 3.673467 5.994751 5.637788 3.893311 4.592253 7.212992 5.999093 6.201326 6.576504 2.488492 3.648928 1.767124 0.000000 4.209169 2.375796 1.003704 3.038343 3.015638 6.870235 5.498827 8.055082 9.291536 8.589835 9.814450 9.791919 5.647551 4.565437 8.017838 10.106059 9.167473 7.879075 9.049681 10.867097 9.268773 9.886157 10.735174 3.793202 5.198983 6.401432 4.646236 0.000000 C7H14N2O3S2 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 0 224.21649999999988 AuxInfo=1/0/N:11,12,9,10,14,8,13,7,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:7.3,9.2,10.1;2.1,3.1,4.3/rA:28S1S3OO1O1N2NCCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;s8;s8;s9;s10s11;s6s7;s1s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3185161 0.2057694 0.2040171 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= 7260 NPrTT= 35314 LenC2= 6273 LenP2D= 19702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.96D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1404.63632796571 -1404.81028318981 -0.173955224103 -1401.24202947401 3.568253715805 -1404.55416188873 -3.312132414728 -1400.15442912256 4.399732766176 -1405.03093411029 -4.876504987728 -1404.48258842198 0.548345688309 -1405.17436205488 -0.691773632908 -1405.17554067296 -0.001178618075 -1405.31298099196 -0.137440318998 -1405.33400930366 -0.021028311699 -1405.35070150517 -0.016692201518 -1405.35480263992 -0.004101134749 -1405.35640259232 -0.001599952400 -1405.35696991460 -0.000567322274 -1405.35699516799 -0.000025253394 -1405.35700111717 -0.000005949176 -1405.35710483054 -0.000103713373 -1405.35710071565 0.000004114896 -1405.35710495896 -0.000004243318 -1405.35710472796 0.000000231002 -1405.35710510664 -0.000000378682 -1405.35710512982 -0.000000023172 -1405.35710513042 -0.000000000606 -1405.35710513081 -0.000000000389 -1405.35710513087 -0.000000000060 -1405.35710513086 0.000000000009 -1405.35710513089 -0.000000000027 -1405.35710513 28 1.400323642275e+03 -5.617358812349e+03 1.660758846031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.76D-15 1.15D-09 XBig12= 1.63D+04 1.19D+02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.76D-15 1.15D-09 XBig12= 4.34D+03 8.24D+00. 84 vectors produced by pass 2 Test12= 8.76D-15 1.15D-09 XBig12= 1.79D+01 5.46D-01. 84 vectors produced by pass 3 Test12= 8.76D-15 1.15D-09 XBig12= 2.56D-02 2.11D-02. 58 vectors produced by pass 4 Test12= 8.76D-15 1.15D-09 XBig12= 8.04D-06 2.45D-04. 9 vectors produced by pass 5 Test12= 8.76D-15 1.15D-09 XBig12= 4.51D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 8.76D-15 1.15D-09 XBig12= 4.23D-14 4.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.85D-13 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.852 0.758 131.786 -20.833 -3.302 122.214 1486.249 27.373 382.199 -296.570 -60.559 347.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.800S 2017-06-28T00:22:41.000+02:00 -88.32043 -88.13282 -18.81815 -18.81147 -18.80705 -14.02921 -13.99324 -9.99253 -9.95838 -9.93556 -9.90114 -9.89232 -9.88970 -9.88608 -7.91084 -7.73101 -5.93093 -5.92992 -5.92695 -5.75620 -5.75042 -5.73885 -1.01412 -0.93232 -0.91848 -0.88980 -0.80931 -0.75402 -0.73561 -0.66291 -0.64166 -0.63841 -0.60303 -0.54216 -0.51724 -0.50904 -0.50130 -0.48760 -0.45809 -0.45417 -0.43556 -0.43233 -0.41512 -0.39473 -0.39074 -0.38237 -0.37302 -0.36299 -0.32874 -0.31510 -0.30211 -0.29980 -0.29828 -0.29705 -0.29444 -0.29230 -0.28266 -0.27854 -0.27668 -0.26626 -0.23639 -0.21502 -0.20964 -0.19321 -0.11553 -0.05717 -0.05545 -0.01199 0.02407 0.03685 0.05009 0.08253 0.09624 0.10613 0.11163 0.12036 0.12603 0.12821 0.14352 0.14538 0.15230 0.16312 0.17160 0.18889 0.19261 0.20752 0.21890 0.22667 0.23013 0.24579 0.26538 0.26748 0.27885 0.28614 0.29029 0.30002 0.30326 0.32231 0.33864 0.34374 0.36448 0.37559 0.38639 0.39898 0.41675 0.42060 0.42285 0.44016 0.44576 0.44880 0.45901 0.47010 0.47574 0.48799 0.49550 0.50262 0.53516 0.54004 0.54857 0.55292 0.56949 0.59291 0.60359 0.61844 0.64722 0.66550 0.69324 0.70512 0.71164 0.72571 0.75564 0.77090 0.78552 0.79152 0.85792 0.86945 0.87363 0.88413 0.91205 0.93965 0.96956 0.97644 1.00371 1.01662 1.04913 1.06203 1.08151 1.09687 1.11544 1.13443 1.15615 1.16965 1.20935 1.21905 1.25035 1.30930 1.35040 1.36684 1.40308 1.43296 1.50992 1.54900 4.97318 5.00931 5.02700 5.10031 5.11363 5.15909 7.09484 7.30956 22.40664 22.47808 22.59475 22.60424 22.61477 22.66154 22.67620 31.46281 31.54926 41.33070 41.36853 41.41555 191.28508 191.53447 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 S S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.118559 0.964272 -0.556829 -0.476280 -0.552062 -0.080054 -0.634985 -0.192323 -0.440435 -0.449278 -0.438250 -0.422491 0.316200 -0.862039 0.215935 0.190916 0.235641 0.234692 0.212604 0.223190 0.228073 0.216222 0.211936 0.308071 0.326501 0.338872 0.382459 0.380883 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 S S O O O N N C C C C C C C 0.118559 0.964272 -0.175946 -0.476280 -0.552062 -0.080054 0.086346 0.023612 -0.013878 -0.001982 0.013013 0.005667 0.316200 -0.227467 0.00000 8.94549935e-01 5.25828286e-01 -8.01004380e-01 3.39852108e+02 7.57950516e-01 1.31786211e+02 -2.08328981e+01 -3.30164501e+00 1.22214225e+02 -7.4045 0.0017 0.0024 0.0024 3.8343 9.7653 15.2971 22.4834 32.5664 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 13.8531 22.0313 31.7987 64.9334 71.5177 100.4074 110.7581 123.1279 145.3927 166.6303 176.4692 203.6552 233.1464 252.4541 281.5129 295.6574 316.0604 391.3025 400.9123 417.6595 498.8932 516.1875 559.2609 574.0818 615.4838 688.7706 714.3476 753.8218 763.6360 801.6142 812.8382 843.3077 867.8083 873.6354 900.1733 911.9944 933.9526 940.9284 978.4628 1019.1734 1039.4392 1058.2938 1075.9492 1101.1513 1144.0839 1158.6146 1175.0282 1189.5524 1211.3569 1238.2681 1255.4365 1272.3945 1297.0743 1303.4074 1310.3740 1342.2318 1363.3006 1400.5459 1452.5332 1459.5300 1461.7581 1480.6688 1583.2083 1645.6613 2915.5807 2991.4518 2995.9962 3004.7782 3010.8060 3017.8267 3050.8057 3068.1891 3076.4897 3086.7254 3095.9011 3316.4999 3453.0192 3622.2449 4.6510 3.8853 4.2737 3.8803 3.8050 4.9930 2.6412 6.9448 7.8478 1.8864 2.7780 4.2927 3.4099 5.7610 5.8181 9.0217 3.1786 3.4148 7.6417 2.1977 1.3326 14.7861 2.3046 2.4921 4.8951 3.3788 4.6222 1.2126 1.7148 2.0170 8.1435 2.1454 2.1035 3.1120 2.4989 2.3311 14.5294 1.7708 2.0654 1.5008 1.1518 2.4126 1.6466 1.2732 1.3726 1.5845 1.5533 1.2796 1.3280 1.2140 1.2014 1.3327 1.3417 1.3891 1.3886 1.4770 2.6502 1.2151 1.0898 1.0815 1.0877 1.0988 5.9387 1.1652 1.0829 1.0606 1.0643 1.0596 1.0661 1.0585 1.1008 1.1029 1.1007 1.1046 1.1036 1.0635 1.0660 1.0886 0.0005 0.0011 0.0025 0.0096 0.0115 0.0297 0.0191 0.0620 0.0977 0.0309 0.0510 0.1049 0.1092 0.2163 0.2717 0.4646 0.1871 0.3081 0.7237 0.2259 0.1954 2.3212 0.4247 0.4839 1.0926 0.9444 1.3897 0.4060 0.5892 0.7636 3.1701 0.8989 0.9334 1.3994 1.1930 1.1423 7.4670 0.9237 1.1651 0.9185 0.7332 1.5920 1.1231 0.9095 1.0585 1.2532 1.2636 1.0668 1.1481 1.0968 1.1156 1.2712 1.3300 1.3904 1.4048 1.5678 2.9021 1.4042 1.3547 1.3574 1.3693 1.4193 8.7703 1.8593 5.4238 5.5919 5.6285 5.6368 5.6940 5.6798 6.0363 6.1172 6.1382 6.2008 6.2321 6.8917 7.4888 8.4153 1.5203 1.1579 0.2262 0.2914 1.1734 1.8806 16.9336 3.2349 19.8576 61.3295 38.3839 10.5749 5.3986 4.1635 28.1303 17.8279 1.6595 28.0547 20.0568 0.9105 44.8359 233.1995 26.5658 46.2373 23.6811 2.4275 8.7052 169.1896 24.6116 0.3317 68.8376 24.1366 7.4623 11.6211 1.9660 7.5828 77.1006 6.2166 7.5393 12.0361 56.7841 7.5100 29.8235 14.1210 12.2038 1.3329 8.9443 4.6119 15.9497 9.5720 3.1958 13.9566 6.4718 1.3757 5.5698 62.3104 11.4118 40.7956 16.8479 3.0132 14.8406 6.0274 40.2706 143.8940 55.2226 29.8257 61.3753 62.1090 35.2668 5.8626 18.8259 18.0752 28.9910 85.1749 12.2674 4.7992 80.5370 52.0181 16 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.03 -0.08 0.05 -0.01 0.01 -0.12 -0.04 0.18 0.20 0.10 0.09 -0.01 -0.09 -0.11 0.02 0.04 -0.05 0.00 0.02 -0.07 0.01 0.05 -0.01 0.03 0.06 0.06 -0.05 0.04 0.00 -0.11 -0.03 0.06 -0.21 -0.10 0.12 0.02 0.03 -0.07 0.02 0.02 -0.09 0.03 0.05 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