Gaussian 09 GINC-KIMIK2072 CBGUSER 000262507 EM64L-G09RevD.01 7-Mar-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 232.15399999999988 0 1 AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10878.inp" -scrdir="/scratch/" chk=000262507.chk nprocshared=4 mem=3GB #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 000262507 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 10 11 7 9 12 8 11 14 10 11 15 8 12 8 10 13 19 20 21 16 22 23 24 25 26 27 28 17 18 29 30 31 32 33 34 1.217 1.2168 1.4051 1.4796 1.3857 1.394 1.4277 1.4829 1.4369 1.4297 1.4893 1.3874 1.3766 1.4249 1.4432 1.4959 1.1262 1.1194 1.0836 1.3431 1.0916 1.1068 1.1047 1.1048 1.1064 1.1038 1.1037 1.497 1.4952 1.0996 1.0985 1.0994 1.0988 1.1006 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 9 8 8 11 10 10 11 8 3 3 8 4 4 6 3 3 3 13 13 19 1 1 5 2 2 4 3 3 6 9 9 16 4 4 4 23 23 24 5 5 5 26 26 27 13 13 17 16 16 16 29 29 30 16 16 16 32 32 33 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 12 12 11 14 14 11 15 15 12 8 10 10 6 7 7 13 19 20 19 20 20 5 7 7 4 5 5 6 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 124.8003 106.8955 128.3041 119.8911 120.2088 119.8998 126.2382 118.3719 115.3895 104.9309 105.6117 130.4498 123.938 128.9501 120.5124 110.5375 110.7699 108.681 108.4643 110.2918 112.336 106.127 120.3836 127.6067 112.0097 120.7532 121.8373 117.4095 112.0235 124.1241 123.8521 124.7428 114.2481 120.9878 110.1615 110.1696 110.1826 108.998 109.0013 108.2863 109.9229 110.3494 110.3693 108.9765 108.9299 108.2501 121.0757 124.0083 114.9133 111.1123 113.0497 111.4579 106.9571 107.0552 106.8799 111.8741 110.7633 112.9558 106.9127 107.0728 106.9297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 12 12 7 7 7 12 12 12 7 7 9 9 11 11 14 14 8 8 14 14 8 8 8 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 8 8 3 3 10 10 3 3 8 8 3 3 19 19 20 20 9 9 22 22 13 13 13 18 18 18 13 13 13 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 7 9 9 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 8 8 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 10 8 10 13 19 20 13 19 20 6 21 6 21 6 7 6 7 2 5 2 5 23 24 25 23 24 25 1 7 1 7 2 4 2 4 26 27 28 26 27 28 4 7 3 21 4 6 4 6 1 5 1 5 16 22 16 22 16 22 17 18 17 18 29 30 31 29 30 31 32 33 34 32 33 34 -179.7351 0.5316 0.2527 -179.4806 -137.1753 -15.8587 99.1038 42.8396 164.1562 -80.8813 -0.3054 179.5282 179.6818 -0.4846 -179.7684 0.2995 0.0351 -179.8971 179.9502 -0.1037 0.1462 -179.9077 -179.7954 59.9191 -59.4974 0.008 -120.2775 120.306 179.9045 -0.1141 0.1448 -179.8739 179.9618 0.0163 -0.2722 179.7823 -1.1758 -121.3965 118.9998 179.0387 58.818 -60.7857 -179.9906 -0.053 0.2221 -179.6121 179.8175 -0.1261 -0.427 179.6293 -0.0144 -179.994 -179.7048 0.3155 -127.789 53.8809 111.8491 -66.4809 -6.3206 175.3494 -178.4688 0.9072 -0.2449 179.1311 -113.4432 6.8257 127.2439 67.1271 -172.604 -52.1857 135.8812 -104.9445 14.9759 -44.7081 74.4663 -165.6134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8669 LenP2D= 28073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.41D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00246 0.00511 0.00596 0.00655 0.00816 0.01003 0.01169 0.01263 0.01280 0.01382 0.01456 0.01658 0.01663 0.01709 0.01914 0.02843 0.02867 0.04029 0.04400 0.04976 0.05133 0.06452 0.06929 0.07071 0.07313 0.07344 0.07404 0.07413 0.07575 0.07616 0.10050 0.13247 0.15068 0.15976 0.15985 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16023 0.16046 0.16131 0.16160 0.16650 0.21746 0.22504 0.23202 0.23779 0.24849 0.24974 0.24990 0.24998 0.25000 0.25002 0.25043 0.25359 0.26671 0.28892 0.31041 0.31756 0.32595 0.32874 0.32981 0.33088 0.33163 0.33174 0.33269 0.33283 0.33482 0.33607 0.33684 0.33744 0.33789 0.33821 0.33959 0.34316 0.34503 0.35340 0.35541 0.36019 0.36470 0.37233 0.38892 0.40381 0.42072 0.43017 0.45435 0.45774 0.47787 0.49442 0.60675 0.77199 0.96443 RFO step: Lambda=-2.03328530D-07. 1 2 3 0.00154758 0.00000131 0.00000000 0.00000072 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.40510 2.38866 2.65545 2.82124 2.61428 2.62050 2.67249 2.78888 2.71939 2.69709 2.79938 2.62409 2.57440 2.65627 2.72187 2.85621 2.08892 2.08638 2.05335 2.57933 2.07793 2.07783 2.08397 2.08401 2.07807 2.08259 2.08305 2.87214 2.87009 2.09349 2.08477 2.09367 2.09226 2.09355 2.08269 2.20407 1.85561 2.22246 2.09011 2.10232 2.09076 2.21908 2.05420 2.00989 1.80978 1.83655 2.29331 2.15317 2.20559 2.12737 1.95022 1.94978 1.84469 1.89408 1.94676 1.95487 1.86830 2.12802 2.21270 1.94246 2.13507 2.11402 2.03409 1.97262 2.13667 2.17383 2.21705 1.99907 2.06653 1.87774 1.92023 1.92064 1.92524 1.92537 1.89480 1.87296 1.91994 1.92165 1.93171 1.92909 1.88880 2.10062 2.18266 1.99978 1.93537 1.95505 1.93438 1.89004 1.85929 1.88623 1.92523 1.92688 1.98498 1.85899 1.88480 1.87791 -3.09547 0.06517 -0.00030 -3.12285 -2.41992 -0.29946 1.69956 0.77772 2.89818 -1.38599 0.00089 3.13140 3.09542 -0.05725 -3.13432 0.00092 0.00779 -3.14016 -3.13885 0.00434 0.00223 -3.13777 3.13819 1.04032 -1.04674 -0.00289 -2.10075 2.09537 3.12921 -0.01016 -0.00684 3.13697 -3.13920 0.00082 -0.00303 3.13699 -0.01902 -2.12166 2.08142 3.12746 1.02482 -1.05528 3.13664 0.00086 -0.00107 -3.13131 -3.13644 -0.00036 -0.01195 3.12413 -0.00425 3.13499 -3.12384 0.01540 -2.15037 1.02741 2.07250 -1.03291 -0.02125 -3.12666 -3.09453 0.02907 0.00963 3.13323 -2.12273 -0.00899 2.09919 1.03506 -3.13439 -1.02621 2.26525 -1.96804 0.14475 -0.89341 1.15648 -3.01392 -0.00005 0.00000 -0.00008 0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00017 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00007 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00006 -0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00009 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00002 0.00004 0.00005 -0.00002 0.00010 -0.00019 -0.00005 0.00008 0.00004 0.00001 0.00006 0.00004 -0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00008 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00008 0.00000 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-0.00071 0.00014 0.00002 -0.00001 -0.00013 0.00103 0.00096 0.00100 0.00114 0.00107 0.00111 0.00206 0.00214 0.00209 0.00195 0.00203 0.00197 0.00001 0.00005 -0.00013 0.00001 0.00007 0.00002 -0.00005 -0.00004 -0.00023 -0.00013 -0.00010 0.00000 -0.00006 0.00004 0.00004 -0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00001 -0.00012 0.00000 0.00009 0.00006 -0.00006 0.00000 -0.00005 0.00012 -0.00007 -0.00005 -0.00001 0.00006 -0.00006 0.00008 -0.00011 0.00003 0.00006 -0.00007 -0.00007 0.00005 -0.00002 0.00005 0.00011 -0.00023 0.00011 -0.00003 -0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00005 -0.00004 0.00009 -0.00010 -0.00009 -0.00008 0.00008 0.00007 0.00012 -0.00015 -0.00009 -0.00009 0.00013 0.00011 0.00010 0.00008 0.00001 -0.00008 0.00003 0.00003 0.00005 -0.00010 0.00000 -0.00002 0.00005 -0.00002 0.00005 0.00001 -0.00006 -0.00004 0.00012 0.00067 -0.00050 0.00005 -0.00038 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0.00256 0.00243 0.00228 0.00235 0.00096 0.00108 0.00099 0.00119 0.00130 0.00121 2.40509 2.38873 2.65527 2.82123 2.61439 2.62056 2.67242 2.78894 2.71898 2.69691 2.79936 2.62413 2.57435 2.65637 2.72195 2.85616 2.08904 2.08641 2.05334 2.57930 2.07786 2.07783 2.08398 2.08401 2.07804 2.08259 2.08306 2.87204 2.87004 2.09349 2.08474 2.09361 2.09222 2.09350 2.08269 2.20388 1.85561 2.22260 2.09016 2.10223 2.09079 2.21890 2.05438 2.00990 1.80975 1.83658 2.29341 2.15303 2.20578 2.12719 1.95020 1.94985 1.84460 1.89394 1.94683 1.95489 1.86836 2.12809 2.21234 1.94275 2.13496 2.11399 2.03424 1.97264 2.13658 2.17389 2.21701 1.99896 2.06666 1.87771 1.92012 1.92053 1.92530 1.92544 1.89492 1.87287 1.91982 1.92154 1.93185 1.92920 1.88886 2.10067 2.18275 1.99964 1.93534 1.95511 1.93449 1.88990 1.85932 1.88620 1.92533 1.92689 1.98504 1.85903 1.88469 1.87780 -3.09539 0.06609 -0.00144 -3.12315 -2.41995 -0.29942 1.69956 0.77917 2.89970 -1.38451 0.00194 3.13172 3.09522 -0.05819 -3.13482 0.00084 0.00746 -3.14007 -3.13881 0.00447 0.00210 -3.13780 3.13790 1.04005 -1.04703 -0.00300 -2.10086 2.09525 3.12923 -0.01049 -0.00672 3.13675 -3.13901 0.00091 -0.00294 3.13698 -0.01916 -2.12184 2.08130 3.12741 1.02473 -1.05532 3.13673 0.00056 -0.00155 -3.13103 -3.13588 0.00056 -0.01215 3.12430 -0.00521 3.13440 -3.12383 0.01577 -2.15234 1.02560 2.07055 -1.03469 -0.02334 -3.12859 -3.09482 0.02902 0.00918 3.13302 -2.12008 -0.00650 2.10175 1.03749 -3.13211 -1.02386 2.26622 -1.96696 0.14573 -0.89222 1.15779 -3.01271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000024 0.008188 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.297891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 10 11 7 9 12 8 11 14 10 11 15 8 12 8 10 13 19 20 21 16 22 23 24 25 26 27 28 17 18 29 30 31 32 33 34 1.2727 1.264 1.4052 1.4929 1.3834 1.3867 1.4142 1.4758 1.439 1.4272 1.4814 1.3886 1.3623 1.4056 1.4403 1.5114 1.1054 1.1041 1.0866 1.3649 1.0996 1.0995 1.1028 1.1028 1.0997 1.1021 1.1023 1.5199 1.5188 1.1078 1.1032 1.1079 1.1072 1.1079 1.1021 -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 = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 9 8 8 11 10 10 11 8 3 3 8 4 4 6 3 3 3 13 13 19 1 1 5 2 2 4 3 3 6 9 9 16 4 4 4 23 23 24 5 5 5 26 26 27 13 13 17 16 16 16 29 29 30 16 16 16 32 32 33 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 12 12 11 14 14 11 15 15 12 8 10 10 6 7 7 13 19 20 19 20 20 5 7 7 4 5 5 6 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 126.2841 106.3184 127.3375 119.7544 120.454 119.7916 127.144 117.6969 115.1585 103.6928 105.2265 131.3972 123.3673 126.3707 121.8892 111.7392 111.714 105.6931 108.5229 111.5411 112.0059 107.0457 121.9266 126.7783 111.2949 122.3307 121.1246 116.5447 113.023 122.4223 124.5513 127.0277 114.538 118.4033 107.5863 110.0211 110.0443 110.3083 110.3158 108.5642 107.3127 110.0046 110.1024 110.679 110.5287 108.2201 120.3567 125.057 114.5791 110.8884 112.0159 110.832 108.2912 106.5297 108.0729 110.3078 110.4022 113.731 106.512 107.9908 107.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 12 12 7 7 7 12 12 12 7 7 9 9 11 11 14 14 8 8 14 14 8 8 8 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 8 8 3 3 10 10 3 3 8 8 3 3 19 19 20 20 9 9 22 22 13 13 13 18 18 18 13 13 13 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 7 7 7 7 9 9 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 8 8 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 8 10 8 10 13 19 20 13 19 20 6 21 6 21 6 7 6 7 2 5 2 5 23 24 25 23 24 25 1 7 1 7 2 4 2 4 26 27 28 26 27 28 4 7 3 21 4 6 4 6 1 5 1 5 16 22 16 22 16 22 17 18 17 18 29 30 31 29 30 31 32 33 34 32 33 -177.3574 3.7337 -0.0171 -178.9259 -138.6511 -17.1577 97.3774 44.5598 166.0532 -79.4116 0.0509 179.4163 177.3543 -3.2803 -179.583 0.0527 0.4466 -179.9177 -179.8428 0.2484 0.1278 -179.781 179.8049 59.6062 -59.9738 -0.1655 -120.3642 120.0558 179.2905 -0.5823 -0.3918 179.7354 -179.8627 0.0472 -0.1735 179.7365 -1.0898 -121.5619 119.2569 179.19 58.7178 -60.4634 179.7163 0.0492 -0.0614 -179.411 -179.7047 -0.0204 -0.6847 178.9995 -0.2435 179.6217 -178.9828 0.8823 -123.2071 58.8664 118.7454 -59.1811 -1.2177 -179.1442 -177.3037 1.6655 0.5519 179.521 -121.6234 -0.515 120.2748 59.3046 -179.5871 -58.7973 129.7895 -112.7602 8.2933 -51.1887 66.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620480 0.000000 3.099180 5.417452 0.000000 4.153493 2.301198 3.581595 0.000000 2.305373 2.315111 3.760042 2.441646 0.000000 4.699583 4.800468 2.290359 2.509894 4.153630 0.000000 2.388982 4.045668 1.405089 2.447523 2.387841 2.311294 0.000000 3.673480 3.551660 2.254351 1.393985 2.781225 1.387375 1.424867 0.000000 3.124345 6.556404 1.479560 4.951556 4.584682 3.726461 2.556623 3.691369 0.000000 1.216975 3.652372 2.586143 2.938351 1.436931 3.690007 1.443158 2.531601 3.187951 0.000000 3.639931 1.216763 4.203236 1.427723 1.429668 3.772767 2.828961 2.442388 5.347350 2.556860 0.000000 4.390617 5.733250 1.385723 3.561476 4.555092 1.376560 2.241929 2.191772 2.578949 3.661472 4.584808 0.000000 4.358933 7.661214 2.448747 5.916929 5.787264 4.310613 3.682591 4.596767 1.495856 4.431958 6.456001 3.023082 0.000000 5.636292 2.799397 4.736335 1.482888 3.808857 3.019070 3.807263 2.494455 6.185420 4.421217 2.519541 4.337248 7.016861 0.000000 2.772457 2.727984 5.070863 3.775673 1.489333 5.642945 3.771735 4.268970 5.652642 2.513318 2.467383 5.991831 6.869819 4.986675 0.000000 5.498467 8.921533 3.572749 7.110829 7.039381 5.288127 4.894139 5.750436 2.516237 5.657271 7.708272 3.925692 1.343104 8.147339 8.102197 0.000000 6.753650 10.053849 4.798938 8.193579 8.245318 6.250545 6.103380 6.842513 3.887983 6.900253 8.856118 4.943026 2.473984 9.132908 9.310445 1.497001 0.000000 5.924554 9.488428 4.168578 7.711988 7.562927 5.907861 5.468083 6.358744 3.031974 6.165356 8.277211 4.547062 2.507228 8.760978 8.576696 1.495245 2.522418 0.000000 2.320929 6.350967 2.127166 5.091110 4.183055 4.386263 2.661283 4.013487 1.126199 2.752036 5.188758 3.440711 2.162030 6.456793 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85927 0.96649 0.84487 1.24877 1.11668 1.05579 0.39109 0.26569 0.36753 1.13242 0.85927 0.96870 0.83689 1.05506 1.27973 1.08571 0.20487 0.42049 0.39052 1.15925 0.83092 0.83453 0.71160 0.98050 0.99889 1.09344 0.08621 0.08827 0.37339 1.15915 0.83109 0.82020 0.71485 0.96027 0.97880 1.15499 0.04609 0.11391 0.39136 1.15926 0.83098 0.82641 0.72580 0.96360 0.96791 1.13293 0.06931 0.14344 0.41515 1.15981 0.83028 0.88604 0.77332 0.89782 1.08913 0.91714 -0.04447 0.28408 0.31259 1.17413 0.81408 0.74408 0.35475 0.80688 0.92339 0.92240 -0.05920 -0.01068 0.22381 1.17428 0.81409 0.76359 0.32189 0.85269 0.89136 0.84617 -0.04994 0.10127 0.20497 1.17426 0.81417 0.73003 0.69718 0.82145 0.90440 0.92976 0.08155 0.16987 0.13453 1.17441 0.81396 0.78957 0.16434 0.84697 0.90348 0.79110 0.07453 0.09415 0.15073 1.17439 0.81440 0.78717 0.14469 0.87482 0.84197 0.80988 0.05184 0.13547 0.15533 1.17440 0.81420 0.77840 0.43554 0.93119 0.81639 0.81918 0.10324 0.11833 0.20600 1.17436 0.81407 0.74686 0.49283 0.91085 0.81024 0.90402 0.02858 0.25538 0.20095 1.17424 0.81438 0.73407 0.71017 0.92317 0.81809 0.94739 0.18081 0.10754 0.20430 1.17424 0.81437 0.73361 0.70439 0.92253 0.81411 0.94991 0.15778 0.12304 0.21329 1.17444 0.81408 0.76045 0.34394 0.92448 0.75118 0.88898 -0.05662 0.18672 -0.20133 1.17418 0.81430 0.72603 0.72285 0.91388 0.92549 0.90380 0.20915 0.22806 0.18631 1.17417 0.81429 0.72422 0.72553 0.92896 0.92694 0.89133 0.23559 0.22453 0.15281 0.49336 0.22648 0.50854 0.26248 0.51044 0.20778 0.51731 0.22046 0.50097 0.23094 0.50878 0.24484 0.50873 0.24468 0.50163 0.23043 0.50824 0.24202 0.50848 0.24244 0.51017 0.26125 0.51308 0.25013 0.51031 0.26503 0.51097 0.26204 0.50840 0.25329 0.51483 0.26143 -4.5763 0.7556 -0.1286 4.6400 -99.0107 -110.8198 -104.6218 -1.3056 0.0152 1.6099 5.8067 -6.0024 0.1957 -1.3056 0.0152 1.6099 -137.5189 3.2425 22.2304 32.4460 15.9301 5.6431 5.7649 0.0423 8.0799 -6.6145 -6203.4308 -1345.2788 -435.0511 85.1835 -159.1880 11.2648 189.4602 -148.0083 177.4105 -1100.4117 -1054.9306 -296.0323 12.0919 -49.5298 16.9119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716913 0.000000 3.131777 5.462444 0.000000 4.202087 2.347300 3.564246 0.000000 2.372295 2.345168 3.755023 2.416835 0.000000 4.738867 4.816795 2.289960 2.476887 4.120502 0.000000 2.426840 4.094883 1.405202 2.440945 2.377170 2.312991 0.000000 3.696446 3.589067 2.233366 1.386707 2.741221 1.388608 1.405636 0.000000 3.186600 6.643849 1.492936 4.963174 4.634340 3.730458 2.585818 3.689591 0.000000 1.272726 3.697141 2.593457 2.930548 1.439039 3.683641 1.440350 2.505495 3.244355 0.000000 3.709831 1.264023 4.200130 1.414221 1.427240 3.739370 2.831335 2.422706 5.388616 2.566742 0.000000 4.419053 5.747046 1.383418 3.517468 4.522449 1.362313 2.231785 2.163269 2.578374 3.652574 4.549188 0.000000 4.426103 7.773163 2.486561 5.953673 5.856989 4.343890 3.736132 4.626459 1.511439 4.504416 6.519879 3.056069 0.000000 5.677874 2.831481 4.700296 1.475812 3.781397 2.962198 3.789246 2.485059 6.171671 4.406222 2.500401 4.269564 7.025968 0.000000 2.810187 2.722708 5.059763 3.744583 1.481369 5.601854 3.750702 4.221347 5.703208 2.499387 2.455427 5.953881 6.941028 4.955776 0.000000 5.630584 9.037230 3.618588 7.130512 7.137449 5.280778 4.958377 5.763878 2.575296 5.768645 7.775977 3.928526 1.364925 8.119024 8.220089 0.000000 6.858333 10.167201 4.858338 8.224235 8.332891 6.277427 6.172102 6.875105 3.949530 6.998359 8.922564 4.986600 2.503972 9.121448 9.410736 1.519873 0.000000 6.164164 9.632752 4.238733 7.732067 7.721572 5.862390 5.565019 6.368306 3.147907 6.348518 8.374519 4.519655 2.559530 8.707200 8.778605 1.518787 2.556765 0.000000 2.359707 6.420751 2.084120 5.075416 4.220193 4.350767 2.644773 3.971125 1.105410 2.783587 5.212785 3.396548 2.175610 6.420271 5.073171 3.290266 4.553236 3.901045 0.000000 3.620460 7.082430 2.120162 5.423708 5.093829 4.157325 3.136966 4.173867 1.104063 3.740284 5.846479 3.013247 2.180356 6.598158 6.116420 2.747978 4.257740 2.735601 1.776625 0.000000 5.300924 6.807519 2.169427 4.537162 5.598346 2.171547 3.272188 3.218576 2.884740 4.659082 5.624476 1.086585 2.907332 5.129620 7.016291 3.440927 4.355231 3.982457 3.881145 3.194784 0.000000 4.549647 7.672835 2.800415 5.910604 5.839540 4.421816 3.855565 4.661529 2.207709 4.576903 6.458226 3.291320 1.099595 6.947236 6.901996 2.121315 2.678331 3.536336 2.576752 3.125529 3.224934 0.000000 6.101541 2.316450 5.598757 2.089881 3.936859 4.031137 4.530818 3.367193 7.032543 4.863321 2.517069 5.304919 7.956072 1.099543 4.847305 9.097659 10.117995 9.689156 7.162414 7.458090 6.202635 7.847689 0.000000 6.147175 3.589424 4.853612 2.123342 4.409741 2.940602 4.121586 2.789892 6.316555 4.891516 3.224718 4.251136 7.193429 1.102792 5.622670 8.166394 9.215803 8.591711 6.700203 6.584601 5.001274 7.254383 1.807439 0.000000 6.139362 3.587611 4.854909 2.123647 4.406838 2.940425 4.124440 2.792720 6.333459 4.888011 3.223150 4.251204 6.971485 1.102808 5.617392 8.044734 8.893221 8.767968 6.643362 6.878765 4.996968 6.759981 1.807536 1.790729 0.000000 2.261178 3.801228 5.051397 4.506367 2.091234 6.023565 3.909372 4.699228 5.406004 2.487701 3.364111 6.136240 6.638105 5.833540 1.099665 7.878302 9.070954 8.403965 4.618177 5.786511 7.146252 6.639085 5.841838 6.454265 6.453105 0.000000 3.582227 2.673440 5.703426 4.057233 2.127433 6.069589 4.379398 4.698544 6.390101 3.234819 2.725589 6.519872 7.721584 5.112885 1.102060 8.953458 10.218181 9.377172 5.825454 6.657600 7.587505 7.782100 4.862457 5.658030 5.925847 1.810998 0.000000 3.555373 2.700578 5.692388 4.065288 2.128848 6.065704 4.374310 4.698831 6.389970 3.221876 2.740060 6.510548 7.497837 5.124639 1.102305 8.823776 9.909420 9.518991 5.742287 6.930936 7.573710 7.307456 4.880676 5.943362 5.659573 1.809557 1.785853 0.000000 7.668916 10.671453 5.342839 8.597059 8.971960 6.447605 6.706524 7.236874 4.618056 7.681442 9.431064 5.199326 3.243631 9.356297 10.139993 2.176691 1.107829 2.829240 5.375941 4.823236 4.380522 3.460958 10.397415 9.354966 9.076156 9.878196 10.907541 10.651235 0.000000 6.787814 9.932647 4.888834 8.045022 8.162082 6.205476 6.096318 6.755368 4.137105 6.890352 8.721238 5.013150 2.627831 8.920789 9.221545 2.187280 1.103213 3.515522 4.623431 4.697296 4.476833 2.326856 9.887912 9.128865 8.596695 8.914203 10.102088 9.606358 1.792069 0.000000 7.357533 10.989708 5.689202 9.136269 9.040411 7.281224 6.971559 7.792435 4.589318 7.660537 9.743080 5.965210 3.235484 10.104512 10.019464 2.176051 1.107924 2.824567 5.040852 4.791346 5.379830 3.452655 11.080138 10.210347 9.916623 9.576300 10.832005 10.535276 1.775725 1.789676 0.000000 7.103808 10.255070 4.862500 8.224824 8.483192 6.146049 6.231644 6.851845 3.999968 7.161628 9.003549 4.847301 3.321399 9.058845 9.623979 2.167894 2.759881 1.107174 4.870859 3.583542 4.105349 4.203464 10.085917 8.847330 9.062834 9.325429 10.192379 10.360667 2.578316 3.789708 3.079860 0.000000 6.582062 10.394707 5.084633 8.612368 8.364588 6.873568 6.342351 7.270456 3.813440 6.953420 9.142623 5.528729 3.233410 9.663689 9.300923 2.169609 2.875823 1.107859 4.339125 3.364271 5.057801 4.139467 10.614380 9.581139 9.755764 8.811341 9.905871 10.053413 3.271327 3.869199 2.700266 1.774943 0.000000 5.606619 8.985419 3.780726 7.149192 7.093869 5.421946 5.012529 5.828676 2.768186 5.757933 7.746495 4.146115 2.752750 8.149705 8.137169 2.206501 3.525061 1.102114 3.537662 2.025881 3.770020 3.841569 9.098429 7.974531 8.334566 7.784378 8.641950 8.955864 3.813559 4.373638 3.869250 1.787250 1.783318 0.000000 0.8972159 0.2109625 0.1788878 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= 204 204 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8646 LenP2D= 27990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.44D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -834.870134709919 -834.571958111634 0.298176598285 -835.158814635993 -0.586856524359 -835.231001689440 -0.072187053447 -835.264243589541 -0.033241900102 -835.275304635803 -0.011061046262 -835.276524594517 -0.001219958715 -835.276598546336 -0.000073951819 -835.276610726433 -0.000012180097 -835.276528677108 0.000082049325 -835.276527729547 0.000000947561 -835.276529178477 -0.000001448930 -835.276529181195 -0.000000002718 -835.276529228647 -0.000000047451 -835.276529232109 -0.000000003462 -835.276529232273 -0.000000000164 -835.276529232323 -0.000000000050 -835.276529232291 0.000000000032 -835.276529232 18 8.317683317551e+02 -4.570047597772e+03 1.591616419457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80044555e+00 2.97279736e-01 -5.06024029e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041590974 -0.063866111 0.020843331 0.065977687 -0.006538773 0.000435006 0.008751928 -0.002003547 -0.001421569 -0.005845609 0.003722916 -0.001391822 0.004293690 0.004305802 -0.001539406 -0.004171586 0.001834643 -0.000477806 0.007994978 0.013687776 -0.003860207 -0.010821588 -0.016448575 0.005896528 0.000507662 -0.010910123 0.012371832 0.033238465 0.052260456 -0.017113067 -0.055707914 0.007879138 -0.000949932 0.017592919 -0.001917612 0.000930575 0.013275948 -0.002221170 -0.000210572 0.002096903 0.000924145 -0.000361100 -0.000345418 -0.001522588 0.000729249 -0.010995886 0.002960762 -0.002608328 -0.004778833 -0.000945033 -0.009796344 -0.000319099 0.001965429 0.011643305 0.001564083 0.013730006 -0.000070721 0.003451459 -0.002562800 -0.008744413 -0.002216679 -0.000439715 -0.000055763 -0.000973284 -0.000603800 -0.005114306 -0.005859446 -0.003571113 0.001309012 -0.000988206 -0.001075861 -0.000189772 -0.000980292 -0.000777267 0.000855185 -0.001322416 0.006847376 -0.002191625 -0.000054065 0.001526992 -0.001246450 0.000129967 0.001779791 0.000009599 -0.003156092 0.004877280 0.001034435 0.003282457 -0.001048850 -0.002570479 -0.004755614 -0.002137192 0.001944665 -0.003871813 0.003362983 -0.001467452 -0.003257603 -0.003334081 0.001326980 -0.000145729 0.000258714 0.002051433 0.065977687 0.014197594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.288853059740 -835.288871538792 -0.000018479052 -835.288861655431 0.000009883360 -835.288852151790 0.000009503642 -835.288862489336 -0.000010337546 -835.288862742524 -0.000000253188 -835.288862870344 -0.000000127820 -835.288862875424 -0.000000005080 -835.288862875685 -0.000000000261 -835.288862875716 -0.000000000030 -835.288862875742 -0.000000000026 -835.288862876 11 8.314015383560e+02 -4.557569103524e+03 1.585523452319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748262 -18.743383 -14.080764 -14.066306 -14.059426 -14.010731 -10.040167 -10.022402 -9.983761 -9.975326 -9.955376 -9.954666 -9.932614 -9.930645 -9.922341 -9.912697 -9.906567 -9.902520 -0.985574 -0.963270 -0.952445 -0.894228 -0.858463 -0.831496 -0.755565 -0.728245 -0.687795 -0.669803 -0.650560 -0.640352 -0.611896 -0.601857 -0.585330 -0.546994 -0.526373 -0.487728 -0.484686 -0.461028 -0.450067 -0.436241 -0.431828 -0.412031 -0.407196 -0.404969 -0.404049 -0.397974 -0.394792 -0.378648 -0.371444 -0.362661 -0.354386 -0.352330 -0.347012 -0.344019 -0.343302 -0.343053 -0.333905 -0.315234 -0.284516 -0.250117 -0.248952 -0.237218 -0.232515 -0.226962 -0.214089 -0.197500 -0.073805 -0.034987 -0.027014 -0.013889 0.066996 0.069869 0.073506 0.077050 0.088486 0.089868 0.093678 0.098988 0.106894 0.112443 0.116669 0.130332 0.133768 0.137944 0.144845 0.150689 0.155374 0.158345 0.171202 0.172291 0.173376 0.178623 0.179449 0.193970 0.197337 0.204584 0.204833 0.209896 0.214273 0.222730 0.239438 0.239652 0.244347 0.248613 0.255291 0.264800 0.267392 0.275184 0.284936 0.287971 0.293561 0.307498 0.311760 0.319099 0.322598 0.332154 0.337338 0.340977 0.356821 0.358651 0.364005 0.379130 0.382747 0.389652 0.390671 0.407291 0.415604 0.423131 0.430514 0.449057 0.455543 0.469347 0.475749 0.483214 0.487167 0.495096 0.520651 0.531109 0.546313 0.575416 0.585102 0.602634 0.614219 0.625614 0.643022 0.660075 0.672654 0.691174 0.708632 0.733765 0.753421 0.767883 0.779711 0.791706 0.818357 0.828191 0.843106 0.855673 0.866921 0.875012 0.892376 0.900104 0.911491 0.936928 0.950775 0.960504 0.969750 1.009666 1.021486 1.039159 1.055990 1.064780 1.066429 1.082582 1.087395 1.112811 1.114644 1.130546 1.145083 1.156995 1.168478 1.207230 1.244717 1.268088 1.279088 1.287667 1.312453 1.365066 1.423696 1.439105 1.470082 1.543123 1.678624 1.712339 22.308158 22.386276 22.394081 22.482931 22.554730 22.561999 22.569310 22.587939 22.609085 22.634914 22.701985 22.721709 31.465958 31.487083 31.499245 31.557467 41.551246 41.560656 29.117605 29.117548 22.044849 22.044921 22.045723 22.046909 15.959152 15.956765 15.952789 15.954863 15.957230 15.951362 15.958163 15.957095 15.956998 15.955592 15.956095 15.956289 2.117630 2.026354 2.443846 2.195450 2.191496 2.022728 1.519620 1.719031 1.614312 1.649350 1.694322 1.354531 1.572384 1.815907 1.707426 1.587337 1.550527 1.256017 1.696018 1.472782 1.161683 1.505523 1.223585 1.240897 1.464433 1.297094 1.506628 1.089176 1.167219 1.885954 1.885966 1.358940 1.006918 1.413480 1.267193 1.526114 1.569216 1.165932 1.374693 1.350197 1.585893 1.676335 1.947575 2.273156 2.028867 1.379219 2.385518 1.866353 1.982695 1.555871 2.167199 2.026636 1.878680 1.396478 1.882016 1.537323 1.515315 1.470673 1.361477 1.356506 1.611040 1.321264 1.115389 1.219980 1.381062 1.193668 1.492535 1.819835 1.394217 1.568944 0.977549 1.312908 1.323076 1.343215 1.131010 1.550277 0.990256 1.625546 1.557833 1.395190 1.578048 1.317166 1.358938 1.325038 1.447104 1.718376 1.851720 1.765577 1.789023 1.671575 1.974908 1.622936 1.512994 1.542822 1.322916 2.237878 1.338157 1.921609 2.135992 1.877291 2.219970 2.292227 2.142013 1.644117 1.823781 1.471330 1.714551 2.560006 1.730451 2.090345 1.946838 2.509299 2.142573 2.024883 1.836978 2.929404 2.369205 2.195672 2.478755 3.161695 2.877959 2.578096 2.690319 2.361629 2.065899 2.253764 2.230314 2.134039 2.200429 2.311999 2.166785 2.652164 2.174814 2.683902 2.624559 2.603493 2.821679 2.790372 2.836525 2.941799 2.853602 2.880399 2.925840 2.761547 2.900624 2.973118 2.915093 2.804296 2.619535 2.820673 2.681901 2.809668 2.825278 2.619653 2.605479 2.592018 2.554787 2.668760 2.659643 2.738657 2.694868 2.888361 2.825430 2.800296 2.930166 2.846311 2.834375 2.838666 2.634850 2.947217 3.876647 4.056695 3.936198 4.280958 5.187211 5.205749 57.404065 57.408220 57.401196 57.397828 57.393312 57.396511 57.399940 57.385469 57.397193 57.398762 57.396154 57.393475 80.073457 80.071551 80.072387 80.069378 105.844574 105.843046 8.314015383560D+02 PT3191.500S Wed Mar 7 12:25:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.248578 -0.233671 -0.156995 -0.170696 -0.234801 -0.105727 0.106365 0.079650 -0.457212 0.196769 0.210053 -0.196864 -0.338139 -0.614164 -0.607286 0.413668 -0.804058 -0.798368 0.280155 0.228979 0.281777 0.262229 0.268092 0.246385 0.246599 0.267939 0.249739 0.249087 0.228578 0.236789 0.224662 0.226986 0.238316 0.223744 0.00000 -14.01073 -10.04017 -10.02240 -9.98376 -9.97533 -9.95538 -9.95467 -9.93261 -9.93065 -9.92234 -9.91270 -9.90657 -9.90252 -0.98557 -0.96327 -0.95244 -0.89423 -0.85846 -0.83150 -0.75557 -0.72825 -0.68779 -0.66980 -0.65056 -0.64035 -0.61190 -0.60186 -0.58533 -0.54699 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0.81836 0.82819 0.84311 0.85567 0.86692 0.87501 0.89238 0.90010 0.91149 0.93693 0.95078 0.96050 0.96975 1.00967 1.02149 1.03916 1.05599 1.06478 1.06643 1.08258 1.08739 1.11281 1.11464 1.13055 1.14508 1.15699 1.16848 1.20723 1.24472 1.26809 1.27909 1.28767 1.31245 1.36507 1.42370 1.43911 1.47008 1.54312 1.67862 1.71234 22.30816 22.38628 22.39408 22.48293 22.55473 22.56200 22.56931 22.58794 22.60908 22.63491 22.70199 22.72171 31.46596 31.48708 31.49924 31.55747 41.55125 41.56066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74826 -18.74338 -14.08076 -14.06631 -14.05943 -14.01073 -10.04017 -10.02240 -9.98376 -9.97533 -9.95538 -9.95467 -9.93261 -9.93065 -9.92234 -9.91270 -9.90657 -9.90252 -0.98557 -0.96327 -0.95244 -0.89423 -0.85846 -0.83150 -0.75557 -0.72825 -0.68779 -0.66980 -0.65056 -0.64035 -0.61190 -0.60186 -0.58533 -0.54699 -0.52637 -0.48773 -0.48469 -0.46103 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85918 0.97090 0.86903 1.23439 1.08673 1.05453 0.40787 0.28191 0.38740 1.13251 0.85919 0.97188 0.85995 1.01635 1.28032 1.08605 0.22254 0.43484 0.40635 1.15926 0.83091 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0.224109 0.224167 0.233282 0.226798 0.00000 -1.97328621e+00 4.97214240e-01 -7.70034849e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0156 1.2638 -0.1957 5.1761 -100.0994 -112.1412 -104.6312 -1.4819 0.0379 2.0031 5.5245 -6.5173 0.9928 -1.4819 0.0379 2.0031 -162.1700 18.1588 20.9993 30.5575 16.8570 5.0408 3.7554 2.3982 5.6171 -6.6098 -6342.0023 -1369.9374 -422.1198 77.5138 -155.6278 39.7348 176.0533 -155.2097 160.4815 -1126.6939 -1075.2565 -295.3538 12.7518 -52.4090 26.8589 0 -835.2888629 6.125E-9 5.129E-5 4.1073393,-4.8454344,0.7380951,-1.1017775,0.0282009,1.4892916 C01 [X(C12H16N4O2)] -1.9732862 0.4972142 -0.0770035 @ -0.000022418 0.000062742 -0.000007971 -0.000003028 0.000004107 -0.000009693 0.000079038 -0.000069184 -0.000145690 0.000043153 -0.000086911 0.000016002 -0.000153971 -0.000041904 0.000018055 -0.000025241 -0.000030943 0.000005348 -0.000192280 0.000035362 0.000139628 -0.000014678 0.000094895 -0.000090724 -0.000016953 -0.000011724 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AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000262507 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11607.inp" -scrdir="/scratch/" chk=000262507-Freq.chk nprocshared=4 mem=3GB #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 000262507 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000051 0.087257 0.026055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.991979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.3552277470 212 496 212 66 66 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716914 0.000000 3.131777 5.462444 0.000000 4.202087 2.347299 3.564246 0.000000 2.372295 2.345169 3.755023 2.416834 0.000000 4.738867 4.816796 2.289961 2.476888 4.120502 0.000000 2.426840 4.094884 1.405203 2.440946 2.377169 2.312991 0.000000 3.696447 3.589067 2.233367 1.386707 2.741221 1.388609 1.405637 0.000000 3.186599 6.643849 1.492936 4.963175 4.634339 3.730459 2.585818 3.689592 0.000000 1.272727 3.697141 2.593457 2.930548 1.439038 3.683641 1.440350 2.505495 3.244355 0.000000 3.709830 1.264023 4.200130 1.414220 1.427240 3.739370 2.831335 2.422706 5.388616 2.566741 0.000000 4.419053 5.747046 1.383418 3.517468 4.522448 1.362313 2.231785 2.163269 2.578375 3.652574 4.549188 0.000000 4.426102 7.773163 2.486561 5.953673 5.856988 4.343889 3.736132 4.626459 1.511439 4.504416 6.519879 3.056069 0.000000 5.677874 2.831480 4.700296 1.475812 3.781397 2.962198 3.789245 2.485058 6.171671 4.406221 2.500401 4.269564 7.025968 0.000000 2.810187 2.722708 5.059762 3.744582 1.481369 5.601854 3.750702 4.221347 5.703207 2.499386 2.455426 5.953880 6.941027 4.955776 0.000000 5.630583 9.037231 3.618587 7.130512 7.137448 5.280778 4.958377 5.763878 2.575296 5.768645 7.775977 3.928527 1.364925 8.119024 8.220088 0.000000 6.858333 10.167202 4.858338 8.224235 8.332891 6.277427 6.172102 6.875106 3.949530 6.998359 8.922564 4.986601 2.503972 9.121448 9.410736 1.519873 0.000000 6.164164 9.632753 4.238733 7.732068 7.721572 5.862390 5.565020 6.368307 3.147908 6.348518 8.374519 4.519655 2.559531 8.707200 8.778605 1.518788 2.556765 0.000000 2.359707 6.420752 2.084120 5.075417 4.220192 4.350767 2.644773 3.971126 1.105410 2.783587 5.212785 3.396548 2.175610 6.420271 5.073170 3.290266 4.553236 3.901045 0.000000 3.620459 7.082430 2.120161 5.423708 5.093828 4.157324 3.136965 4.173867 1.104062 3.740283 5.846478 3.013246 2.180355 6.598157 6.116419 2.747978 4.257740 2.735602 1.776624 0.000000 5.300924 6.807520 2.169427 4.537163 5.598346 2.171547 3.272188 3.218577 2.884740 4.659083 5.624476 1.086585 2.907331 5.129621 7.016290 3.440927 4.355230 3.982457 3.881145 3.194783 0.000000 4.549647 7.672835 2.800415 5.910604 5.839540 4.421816 3.855564 4.661530 2.207709 4.576903 6.458226 3.291320 1.099595 6.947236 6.901996 2.121315 2.678332 3.536337 2.576752 3.125528 3.224933 0.000000 6.101541 2.316449 5.598758 2.089880 3.936859 4.031137 4.530818 3.367192 7.032543 4.863321 2.517069 5.304919 7.956072 1.099543 4.847304 9.097659 10.117995 9.689156 7.162414 7.458090 6.202635 7.847689 0.000000 6.147176 3.589423 4.853613 2.123343 4.409741 2.940602 4.121586 2.789891 6.316555 4.891516 3.224718 4.251136 7.193429 1.102792 5.622670 8.166394 9.215804 8.591711 6.700203 6.584601 5.001275 7.254383 1.807439 0.000000 6.139362 3.587610 4.854909 2.123646 4.406838 2.940425 4.124439 2.792719 6.333459 4.888011 3.223149 4.251204 6.971485 1.102808 5.617391 8.044734 8.893222 8.767968 6.643362 6.878765 4.996968 6.759981 1.807535 1.790728 0.000000 2.261178 3.801228 5.051398 4.506367 2.091233 6.023565 3.909372 4.699228 5.406004 2.487701 3.364110 6.136240 6.638104 5.833540 1.099665 7.878302 9.070954 8.403966 4.618178 5.786511 7.146252 6.639085 5.841837 6.454265 6.453104 0.000000 3.582227 2.673440 5.703426 4.057233 2.127433 6.069589 4.379397 4.698544 6.390100 3.234819 2.725588 6.519871 7.721583 5.112884 1.102060 8.953457 10.218180 9.377172 5.825453 6.657599 7.587505 7.782099 4.862456 5.658030 5.925847 1.810998 0.000000 3.555373 2.700578 5.692388 4.065287 2.128848 6.065704 4.374309 4.698831 6.389970 3.221875 2.740060 6.510547 7.497837 5.124639 1.102305 8.823775 9.909420 9.518991 5.742287 6.930935 7.573710 7.307456 4.880676 5.943362 5.659573 1.809557 1.785854 0.000000 7.668916 10.671453 5.342839 8.597059 8.971959 6.447605 6.706524 7.236874 4.618056 7.681442 9.431064 5.199326 3.243631 9.356297 10.139993 2.176691 1.107829 2.829240 5.375941 4.823236 4.380521 3.460959 10.397415 9.354966 9.076156 9.878196 10.907540 10.651235 0.000000 6.787813 9.932648 4.888834 8.045023 8.162082 6.205476 6.096317 6.755368 4.137105 6.890352 8.721238 5.013150 2.627831 8.920788 9.221544 2.187280 1.103213 3.515522 4.623432 4.697296 4.476832 2.326857 9.887912 9.128865 8.596695 8.914204 10.102088 9.606357 1.792068 0.000000 7.357532 10.989709 5.689202 9.136269 9.040411 7.281224 6.971559 7.792435 4.589318 7.660538 9.743080 5.965210 3.235484 10.104512 10.019463 2.176051 1.107923 2.824568 5.040852 4.791346 5.379830 3.452655 11.080138 10.210347 9.916623 9.576300 10.832005 10.535276 1.775725 1.789676 0.000000 7.103808 10.255071 4.862500 8.224824 8.483192 6.146049 6.231644 6.851846 3.999968 7.161629 9.003549 4.847301 3.321399 9.058844 9.623979 2.167895 2.759880 1.107174 4.870860 3.583542 4.105349 4.203465 10.085917 8.847330 9.062834 9.325429 10.192378 10.360667 2.578316 3.789708 3.079861 0.000000 6.582062 10.394708 5.084633 8.612368 8.364588 6.873568 6.342351 7.270457 3.813440 6.953421 9.142624 5.528729 3.233410 9.663689 9.300923 2.169609 2.875823 1.107859 4.339126 3.364271 5.057801 4.139468 10.614380 9.581139 9.755764 8.811342 9.905871 10.053414 3.271327 3.869199 2.700266 1.774943 0.000000 5.606619 8.985420 3.780726 7.149193 7.093869 5.421946 5.012529 5.828676 2.768186 5.757933 7.746495 4.146115 2.752750 8.149704 8.137169 2.206502 3.525061 1.102114 3.537662 2.025882 3.770019 3.841569 9.098429 7.974530 8.334566 7.784378 8.641949 8.955864 3.813559 4.373638 3.869251 1.787251 1.783319 0.000000 C12H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:17,18,14,15,13,9,12,16,7,8,10,11,6,4,5,3,1,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s16;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8972159 0.2109625 0.1788878 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= 9870 NPrTT= 50512 LenC2= 8646 LenP2D= 27990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.44D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -834.879595717048 -834.463838113465 0.415757603583 -835.047722391698 -0.583884278233 -835.271485905886 -0.223763514187 -835.274478604170 -0.002992698284 -835.288153829264 -0.013675225094 -835.288689613205 -0.000535783941 -835.288823692281 -0.000134079077 -835.288840489970 -0.000016797689 -835.288843367547 -0.000002877577 -835.288865283004 -0.000021915458 -835.288865207183 0.000000075821 -835.288865638820 -0.000000431637 -835.288865691573 -0.000000052753 -835.288865734587 -0.000000043015 -835.288865737050 -0.000000002463 -835.288865737208 -0.000000000158 -835.288865737218 -0.000000000010 -835.288865737255 -0.000000000037 -835.288865737 19 8.314014954993e+02 -4.557568994957e+03 1.585523405974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736126. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 4.05D+02 1.39D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.96D+02 2.43D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 6.02D-01 8.60D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.79D-04 1.57D-03. 70 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 5.51D-08 2.53D-05. 14 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 4.14D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 7.77D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.691 -5.920 163.921 -7.821 -0.172 100.123 411.240 0.021 350.078 -24.144 1.416 159.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2107.700S Wed Mar 7 12:34:21 2018 -18.74826 -18.74339 -14.08077 -14.06631 -14.05943 -14.01074 -10.04017 -10.02240 -9.98376 -9.97533 -9.95537 -9.95466 -9.93261 -9.93065 -9.92234 -9.91269 -9.90657 -9.90252 -0.98558 -0.96327 -0.95244 -0.89423 -0.85846 -0.83150 -0.75556 -0.72824 -0.68779 -0.66980 -0.65056 -0.64035 -0.61189 -0.60186 -0.58533 -0.54700 -0.52637 -0.48772 -0.48469 -0.46103 -0.45007 -0.43624 -0.43183 -0.41203 -0.40720 -0.40497 -0.40405 -0.39797 -0.39479 -0.37865 -0.37144 -0.36266 -0.35438 -0.35233 -0.34701 -0.34402 -0.34330 -0.34305 -0.33390 -0.31523 -0.28452 -0.25012 -0.24895 -0.23722 -0.23252 -0.22696 -0.21409 -0.19750 -0.07380 -0.03499 -0.02701 -0.01389 0.06699 0.06987 0.07351 0.07705 0.08849 0.08986 0.09368 0.09899 0.10689 0.11244 0.11667 0.13033 0.13377 0.13794 0.14484 0.15068 0.15538 0.15833 0.17120 0.17229 0.17337 0.17864 0.17946 0.19397 0.19734 0.20458 0.20484 0.20990 0.21427 0.22272 0.23943 0.23963 0.24435 0.24861 0.25529 0.26479 0.26741 0.27519 0.28494 0.28797 0.29356 0.30750 0.31176 0.31910 0.32261 0.33215 0.33734 0.34098 0.35682 0.35866 0.36398 0.37914 0.38274 0.38961 0.39068 0.40730 0.41559 0.42312 0.43051 0.44904 0.45559 0.46930 0.47572 0.48322 0.48714 0.49509 0.52065 0.53110 0.54631 0.57541 0.58511 0.60262 0.61421 0.62564 0.64303 0.66006 0.67266 0.69119 0.70861 0.73374 0.75342 0.76788 0.77969 0.79171 0.81837 0.82819 0.84311 0.85567 0.86696 0.87501 0.89238 0.90010 0.91149 0.93693 0.95079 0.96050 0.96975 1.00967 1.02149 1.03912 1.05600 1.06478 1.06642 1.08259 1.08739 1.11280 1.11465 1.13054 1.14508 1.15699 1.16848 1.20721 1.24472 1.26809 1.27910 1.28768 1.31246 1.36506 1.42369 1.43909 1.47008 1.54314 1.67863 1.71232 22.30816 22.38628 22.39408 22.48293 22.55472 22.56200 22.56931 22.58794 22.60909 22.63491 22.70199 22.72172 31.46596 31.48708 31.49924 31.55746 41.55124 41.56066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.284444 -0.269988 -0.164870 -0.149914 -0.223787 -0.097524 0.138719 0.075817 -0.457583 0.182752 0.211636 -0.195646 -0.315269 -0.611829 -0.601436 0.385778 -0.779050 -0.785618 0.284050 0.236757 0.279472 0.244743 0.269834 0.247197 0.247571 0.267661 0.250679 0.250177 0.222041 0.233725 0.224103 0.224169 0.233283 0.226794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.284444 -0.269988 -0.164870 -0.149914 -0.223787 -0.097524 0.138719 0.075817 0.063224 0.182752 0.211636 0.083826 -0.070527 0.152773 0.167081 0.385778 -0.099181 -0.101372 0.00000 -1.99002481e+00 4.00235336e-01 1.61389722e-01 2.44691235e+02 -5.91977391e+00 1.63921095e+02 -7.82113036e+00 -1.72413449e-01 1.00123402e+02 -7.4815 -3.8833 -2.3697 0.0007 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