Gaussian 09 GINC-KIMIK2070 CBGUSER 000264885 EM64L-G09RevD.01 5-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 315.67139999999984 0 1 AuxInfo=1/0/N:21,14,13,15,17,12,10,11,18,19,16,20,1,7,9,8,6,5,4,3,2/CRV:2.3,3.3,5.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34ClSOOONN2N2N2CCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3s6;s4s10;s11;s12s13;s5s10;s6s8;s6s7;s7s16;s1s9s18;s2s8s9;s2;s10;s11;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32342.inp" -scrdir="/scratch/" chk=000264885.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 000264885 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 32 16 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 34.9688527 31.9720718 15.9949146 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 3 0 0 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 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 R36 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 21 21 21 19 20 21 10 11 12 30 15 31 11 16 17 17 18 16 20 19 20 12 15 22 13 23 14 24 14 25 26 27 28 18 29 19 32 33 34 1.7002 1.7525 1.7972 1.4486 1.4162 1.4308 1.001 1.4287 0.9832 1.4891 1.4004 1.4434 1.3319 1.4045 1.3725 1.359 1.3494 1.3807 1.5491 1.5368 1.123 1.5015 1.128 1.5071 1.1205 1.3314 1.0903 1.0923 1.1017 1.1116 1.4533 1.0837 1.4121 1.104 1.0978 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 12 15 11 11 16 17 16 19 3 3 3 12 12 15 3 3 3 6 6 13 4 4 4 10 10 14 11 11 14 12 12 13 5 5 5 10 10 27 6 6 8 6 6 7 7 7 16 1 1 9 2 2 8 2 2 2 32 32 33 2 3 4 5 6 6 6 7 8 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 30 31 16 17 17 18 20 20 12 15 22 15 22 22 6 13 23 13 23 23 10 14 24 14 24 24 14 25 25 13 26 26 10 27 28 27 28 28 8 18 18 7 29 29 16 19 19 9 18 18 8 9 9 32 33 34 33 34 34 104.1378 121.1603 110.4937 109.9235 130.063 124.2602 105.6574 105.9208 113.7757 118.1511 114.8715 109.1567 98.8283 113.6084 110.2613 109.0417 109.6235 113.9186 100.7394 111.8554 107.7128 112.3138 110.5153 108.2888 101.9979 114.9426 109.3225 110.9969 121.2718 115.5955 123.1275 123.1084 114.3701 122.4567 109.4622 109.7978 103.3401 112.7634 111.2969 109.7636 131.0864 105.7456 123.168 112.7516 121.0338 126.2145 109.9017 133.132 116.9661 118.6246 120.955 120.4202 120.0573 112.4467 127.493 112.8487 112.2798 107.5968 107.6373 107.8208 108.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 21 21 20 20 20 11 11 11 10 10 10 30 30 30 31 31 31 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 15 15 15 22 22 22 3 3 3 12 12 12 22 22 22 3 3 6 6 23 23 4 4 10 10 24 24 11 11 25 25 6 6 8 8 7 7 16 16 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 11 11 11 12 12 12 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 8 9 32 33 34 12 15 22 6 13 23 10 14 24 10 27 28 3 13 23 3 13 23 8 18 8 18 7 29 7 29 6 29 16 19 6 18 2 9 1 18 2 8 4 14 24 4 14 24 4 14 24 5 27 28 5 27 28 5 27 28 14 25 14 25 14 25 13 26 13 26 13 26 12 26 12 26 7 19 7 19 1 9 1 9 5.6955 -174.8853 -59.5128 62.3546 -178.3315 -33.2472 95.6808 -150.5234 -87.1845 39.007 159.4629 -77.6838 49.0352 166.1674 -63.6391 60.6496 177.6958 96.1654 -31.1916 -155.0777 -81.9958 150.6472 26.7611 0.0325 -179.8964 178.4542 -1.4747 179.9852 -0.1282 1.4467 -178.6667 -0.7286 179.3919 -0.2539 179.5672 178.1899 -1.8919 -179.4599 1.2166 179.3972 -0.7505 -179.2809 0.0856 130.5117 7.5859 -117.9942 3.8313 -119.0945 115.3253 -118.9124 118.1618 -7.4183 72.077 -50.4604 -174.3196 -158.2995 79.1631 -44.6961 -34.8872 -157.4246 78.7162 -19.006 160.1913 106.0051 -74.7976 -132.7329 46.4644 -113.602 63.5338 10.5079 -172.3564 135.2147 -47.6496 -4.9444 178.1479 175.9201 -0.9877 1.1307 -178.7228 -178.8052 1.3412 0.1219 -179.7269 179.9332 0.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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= 12880 NPrTT= 64739 LenC2= 11428 LenP2D= 36512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.22D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00289 0.00441 0.00700 0.00957 0.01115 0.01221 0.01309 0.01479 0.01624 0.01715 0.01798 0.01851 0.02110 0.02192 0.02316 0.02556 0.02995 0.03996 0.04330 0.04493 0.04680 0.04885 0.05157 0.05293 0.05890 0.06121 0.06796 0.07421 0.07722 0.08230 0.09529 0.10017 0.10460 0.11542 0.13543 0.13875 0.14990 0.15755 0.15847 0.15973 0.16060 0.16107 0.16164 0.16608 0.18342 0.20218 0.20882 0.22010 0.23231 0.23659 0.24031 0.24442 0.24767 0.24938 0.25052 0.25262 0.26643 0.27546 0.28743 0.29214 0.29720 0.30064 0.30781 0.31075 0.31384 0.32149 0.32290 0.32601 0.33266 0.33344 0.33720 0.33759 0.34203 0.34564 0.34662 0.34801 0.35574 0.36278 0.37849 0.39432 0.40675 0.41274 0.41988 0.42446 0.44479 0.46154 0.47063 0.49009 0.50759 0.51902 0.53863 0.56020 0.56689 0.61436 0.97860 RFO step: Lambda=-8.68033242D-07. 1 2 3 0.00192222 0.00000286 0.00000000 0.00000185 0.00000047 0.00000047 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 R36 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.41094 3.41605 3.55870 2.82383 2.76147 2.77213 1.92824 2.76865 1.87399 2.79393 2.64530 2.66829 2.52780 2.65236 2.57993 2.59221 2.52027 2.59863 2.91331 2.89412 2.09814 2.87082 2.10144 2.87458 2.08769 2.56146 2.07206 2.07025 2.09185 2.08447 2.71902 2.05728 2.67071 2.07467 2.07933 2.08117 1.81203 2.03588 1.91142 1.87138 2.23952 2.18198 1.85448 1.81569 1.97552 2.08480 1.91009 1.81645 1.90280 1.99782 1.91751 1.91518 1.84213 2.00814 1.90873 1.94855 1.83606 1.91151 1.95507 1.92109 1.84087 1.90507 1.90199 1.93943 2.13903 2.01207 2.13201 2.10083 2.07256 2.10810 1.93901 1.95659 1.84207 1.90699 1.91536 1.90249 2.26665 1.82769 2.18878 1.98547 2.11814 2.17957 1.94137 2.33461 2.00660 2.06599 2.10277 2.11442 2.13731 1.95263 2.19324 1.95005 1.91034 1.81661 1.92385 1.93841 1.92199 0.28205 -2.85952 -1.27120 0.86472 2.91890 0.93618 3.07895 -1.16151 -2.54838 -0.39200 1.76751 -1.34381 0.77913 2.87261 -1.00671 1.13255 -3.08171 1.16092 -1.03273 -3.10456 -1.83391 2.25563 0.18380 0.10409 -3.02562 3.12061 -0.00911 3.03493 -0.10578 0.01314 -3.12757 -0.01080 3.12987 0.00449 -3.09648 3.11262 -0.04306 -3.06277 0.07879 3.11796 -0.02321 3.09263 -0.04894 1.14337 -0.98873 -3.10966 -0.88741 -3.01951 1.14275 -3.05114 1.09994 -1.02099 1.06154 -1.10614 3.09195 -3.13755 0.97795 -1.10713 -0.97257 -3.14026 1.05784 -0.08285 3.07085 2.01598 -1.11351 -2.24089 0.91281 -1.58043 1.49898 0.57200 -2.63177 2.67007 -0.53370 -0.03226 -3.11040 3.09640 0.01826 0.00313 3.11236 -3.12728 -0.01805 0.01135 -3.13066 -3.08847 0.05270 0.00005 0.00008 0.00006 -0.00001 0.00012 0.00010 0.00012 0.00006 0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00004 -0.00009 -0.00003 0.00006 0.00001 -0.00006 0.00002 -0.00003 0.00011 -0.00009 0.00004 -0.00007 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00010 0.00001 0.00004 0.00005 0.00006 0.00001 -0.00013 0.00005 -0.00007 -0.00008 -0.00012 0.00009 0.00002 0.00000 0.00005 -0.00003 0.00000 0.00006 -0.00004 -0.00005 0.00003 0.00000 0.00005 -0.00008 0.00001 -0.00001 -0.00001 0.00005 -0.00007 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00005 0.00000 -0.00001 -0.00001 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0.00001 0.00004 -0.00020 -0.00010 0.00019 0.00011 -0.00012 -0.00003 0.00011 -0.00014 -0.00002 -0.00005 -0.00007 0.00002 0.00003 0.00001 -0.00005 -0.00009 -0.00001 0.00006 0.00000 0.00006 0.00003 -0.00018 -0.00020 -0.00014 -0.00018 0.00002 -0.00002 0.00002 -0.00010 0.00016 -0.00010 -0.00016 0.00014 -0.00008 -0.00029 0.00033 0.00005 0.00009 0.00003 -0.00005 -0.00031 -0.00008 0.00029 -0.00059 0.00008 0.00008 0.00007 0.00031 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00002 0.00014 -0.00004 -0.00002 -0.00007 0.00001 0.00010 -0.00002 -0.00008 0.00002 0.00009 -0.00011 0.00005 0.00001 -0.00005 0.00001 -0.00014 0.00012 0.00000 0.00006 -0.00005 0.00004 -0.00016 0.00002 0.00014 0.00004 -0.00011 -0.00102 -0.00047 -0.00101 -0.00091 -0.00110 0.00058 0.00022 0.00032 -0.00037 -0.00068 -0.00031 0.00055 0.00030 0.00043 -0.00141 -0.00136 -0.00129 -0.00054 -0.00044 -0.00059 -0.00062 -0.00052 -0.00067 -0.00064 -0.00127 -0.00057 -0.00120 0.00225 0.00021 0.00218 0.00014 -0.00211 0.00001 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0.00031 -0.00018 -0.00085 -0.00104 -0.00171 0.00187 -0.00095 0.00278 -0.00004 -0.00250 0.00043 0.00131 0.00061 -0.00019 0.00061 0.00011 -0.00080 -0.00129 0.00088 -0.00074 0.00008 -0.00180 -0.00123 -0.00167 -0.00185 -0.00129 -0.00173 -0.00224 -0.00167 -0.00212 -0.00088 -0.00088 -0.00062 -0.00137 -0.00136 -0.00111 -0.00086 -0.00085 -0.00060 0.00188 0.00161 0.00137 0.00110 0.00188 0.00161 0.00095 0.00044 0.00021 -0.00030 0.00067 0.00016 -0.00048 0.00005 -0.00019 0.00034 0.00030 0.00086 -0.00033 0.00022 0.00194 -0.00028 0.00122 -0.00100 3.41112 3.41626 3.55893 2.82372 2.76183 2.77241 1.92832 2.76876 1.87402 2.79371 2.64536 2.66816 2.52779 2.65243 2.57984 2.59225 2.52031 2.59865 2.91303 2.89412 2.09809 2.87115 2.10129 2.87462 2.08752 2.56151 2.07208 2.07029 2.09186 2.08444 2.71885 2.05730 2.67074 2.07472 2.07943 2.08120 1.81189 2.03538 1.91111 1.87108 2.23897 2.18234 1.85457 1.81568 1.97555 2.08484 1.90947 1.81678 1.90260 1.99791 1.91780 1.91525 1.84191 2.00767 1.90884 1.94871 1.83627 1.91177 1.95463 1.92096 1.84101 1.90489 1.90230 1.93972 2.13909 2.01209 2.13194 2.10075 2.07250 2.10821 1.93885 1.95673 1.84239 1.90688 1.91531 1.90237 2.26659 1.82761 2.18892 1.98539 2.11819 2.17960 1.94140 2.33466 2.00654 2.06598 2.10275 2.11445 2.13709 1.95294 2.19315 1.95024 1.91012 1.81639 1.92408 1.93841 1.92198 0.28005 -2.86072 -1.27275 0.86345 2.91739 0.93890 3.08164 -1.15865 -2.55104 -0.39492 1.76467 -1.34200 0.78033 2.87418 -1.00672 1.13239 -3.08175 1.16007 -1.03294 -3.10529 -1.83371 2.25646 0.18411 0.10391 -3.02648 3.11957 -0.01082 3.03680 -0.10673 0.01592 -3.12761 -0.01331 3.13030 0.00580 -3.09586 3.11243 -0.04245 -3.06266 0.07799 3.11667 -0.02234 3.09189 -0.04885 1.14158 -0.98997 -3.11133 -0.88926 -3.02080 1.14101 -3.05338 1.09826 -1.02311 1.06066 -1.10702 3.09133 -3.13892 0.97659 -1.10824 -0.97343 -3.14111 1.05725 -0.08097 3.07246 2.01735 -1.11241 -2.23900 0.91442 -1.57949 1.49941 0.57221 -2.63207 2.67073 -0.53355 -0.03274 -3.11035 3.09621 0.01860 0.00343 3.11322 -3.12761 -0.01782 0.01329 -3.13094 -3.08725 0.05171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000046 0.008938 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.453159e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 21 21 21 19 20 21 10 11 12 30 15 31 11 16 17 17 18 16 20 19 20 12 15 22 13 23 14 24 14 25 26 27 28 18 29 19 32 33 34 1.805 1.8077 1.8832 1.4943 1.4613 1.4669 1.0204 1.4651 0.9917 1.4785 1.3998 1.412 1.3377 1.4036 1.3652 1.3717 1.3337 1.3751 1.5417 1.5315 1.1103 1.5192 1.112 1.5212 1.1048 1.3555 1.0965 1.0955 1.107 1.1031 1.4388 1.0887 1.4133 1.0979 1.1003 1.1013 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 20 10 12 15 11 11 16 17 16 19 3 3 3 12 12 15 3 3 3 6 6 13 4 4 4 10 10 14 11 11 14 12 12 13 5 5 5 10 10 27 6 6 8 6 6 7 7 7 16 1 1 9 2 2 8 2 2 2 32 32 33 2 3 4 5 6 6 6 7 8 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 30 31 16 17 17 18 20 20 12 15 22 15 22 22 6 13 23 13 23 23 10 14 24 14 24 24 14 25 25 13 26 26 10 27 28 27 28 28 8 18 18 7 29 29 16 19 19 9 18 18 8 9 9 32 33 34 33 34 34 103.8218 116.6474 109.5164 107.2223 128.315 125.0183 106.254 104.0313 113.1891 119.4503 109.4401 104.0748 109.0226 114.4669 109.865 109.7318 105.5464 115.0579 109.3623 111.6437 105.1983 109.5215 112.017 110.0701 105.4739 109.1526 108.9759 111.1209 122.5577 115.2833 122.1552 120.3685 118.7487 120.7853 111.097 112.1042 105.5428 109.2625 109.7423 109.0048 129.8697 104.7187 125.4079 113.7592 121.3604 124.8804 111.2321 133.7632 114.9697 118.3723 120.4801 121.1476 122.4589 111.8777 125.6634 111.7294 109.4544 104.0842 110.2283 111.0626 110.1222 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 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 D77 D78 D79 D80 D81 D82 D83 D84 21 21 20 20 20 11 11 11 10 10 10 30 30 30 31 31 31 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 15 15 15 22 22 22 3 3 3 12 12 12 22 22 22 3 3 6 6 23 23 4 4 10 10 24 24 11 11 25 25 6 6 8 8 7 7 16 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 11 11 11 12 12 12 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 8 9 32 33 34 12 15 22 6 13 23 10 14 24 10 27 28 3 13 23 3 13 23 8 18 8 18 7 29 7 29 6 29 16 19 6 18 2 9 1 18 2 8 4 14 24 4 14 24 4 14 24 5 27 28 5 27 28 5 27 28 14 25 14 25 14 25 13 26 13 26 13 26 12 26 12 26 7 19 7 19 1 9 1 16.1601 -163.8382 -72.8345 49.5448 167.2409 53.6393 176.4106 -66.5494 -146.0114 -22.46 101.2709 -76.9946 44.6409 164.5884 -57.6805 64.8904 -176.5689 66.5159 -59.1709 -177.8782 -105.075 129.2381 10.5308 5.9642 -173.3555 178.7978 -0.5219 173.8885 -6.0609 0.7528 -179.1966 -0.619 179.3283 0.2575 -177.415 178.3402 -2.4671 -175.4838 4.5142 178.6462 -1.3301 177.1944 -2.8039 65.5104 -56.6503 -178.1704 -50.8446 -173.0053 65.4746 -174.8175 63.0218 -58.4983 60.8217 -63.3774 177.1559 -179.7683 56.0326 -63.4341 -55.7244 -179.9234 60.6098 -4.7468 175.947 115.507 -63.7992 -128.3934 52.3003 -90.5522 85.8852 32.7734 -150.7892 152.9837 -30.5789 -1.8485 -178.2127 177.4105 1.0464 0.1794 178.3253 -179.18 -1.034 0.6505 -179.3737 -176.9563 -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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 315.67139999999984 AuxInfo=1/0/N:21,14,13,15,17,12,10,11,18,19,16,20,1,7,9,8,6,5,4,3,2/CRV:2.3,3.3,5.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34ClSOOONN2N2N2CCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3s6;s4s10;s11;s12s13;s5s10;s6s8;s6s7;s7s16;s1s9s18;s2s8s9;s2;s10;s11;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216725 0.000000 7.076627 6.427142 0.000000 7.445829 4.289969 3.589709 0.000000 7.106329 6.797961 2.956971 4.024304 0.000000 4.980928 5.215708 2.374797 4.261235 4.148667 0.000000 3.275599 5.849827 4.354291 6.105165 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4.673283 2.496368 4.700556 0.000000 7.281936 6.144157 3.485243 4.212424 6.092087 2.843132 4.756645 3.838010 5.877721 3.896892 2.221041 3.514552 1.096485 2.149784 5.382445 3.548514 3.787720 4.628545 5.711988 5.042349 5.436332 3.963574 2.525034 4.295518 0.000000 8.569630 5.701470 3.970156 3.023447 5.930812 4.413523 6.574238 4.179444 6.494020 3.465185 3.522431 2.262117 2.134838 1.095529 4.787231 4.653003 5.715274 6.025906 6.806241 5.274891 4.335192 3.614318 4.197687 2.502787 2.499838 0.000000 7.834331 5.739820 2.635031 2.601644 2.142999 4.548726 6.224209 4.243636 6.067734 2.165504 3.998397 2.801721 4.566477 4.155359 1.106960 4.594433 5.592426 5.679551 6.293788 5.124366 5.394373 3.086797 4.734662 3.209482 5.652418 5.038815 0.000000 9.493341 7.093082 3.365458 3.333247 2.056538 5.614975 7.557029 5.592301 7.669599 2.168754 4.638091 2.865079 4.927140 4.271305 1.103053 5.933495 6.700804 7.142575 7.892500 6.608096 6.343405 2.509736 5.171991 2.713779 6.000937 4.998565 1.799261 0.000000 5.493232 7.283038 3.676307 6.078996 5.848515 2.186070 2.154084 4.589848 5.574230 5.084827 2.843135 5.747892 4.012434 5.262083 5.961511 3.284392 1.088667 3.221219 4.601775 5.533034 7.563370 5.298737 2.413623 6.785308 4.039046 6.138794 6.069357 6.984883 0.000000 6.351318 3.399885 2.797455 1.020378 4.651279 3.247040 5.043200 1.809409 4.070287 2.835648 3.103173 2.047737 2.965397 2.537544 3.446735 2.758640 4.595161 4.102596 4.568331 2.803661 2.824583 3.824700 4.206775 2.907537 3.827846 3.201124 2.976897 4.046877 5.391027 0.000000 8.067779 7.461164 2.384899 4.463027 0.991674 4.359091 5.779601 5.294038 7.002909 2.612973 3.712761 4.060867 4.825753 4.965897 1.997573 4.985826 4.930976 5.796812 6.755319 6.351210 7.311049 2.926675 3.891577 4.620009 5.786146 6.010748 2.419986 2.873378 4.999986 4.550796 0.000000 7.226106 2.506507 4.995122 2.224971 6.446310 5.255005 6.759724 3.107819 4.560104 4.711597 5.224036 3.494148 4.693034 3.906323 5.079505 4.436084 6.552572 5.568278 5.543563 3.235932 1.097870 5.623297 6.322136 3.790797 5.335448 3.982862 4.467122 5.325703 7.439862 2.227498 6.524525 0.000000 6.786215 2.477377 5.413996 3.228573 7.457900 4.989481 6.338181 2.941255 4.218729 5.396919 5.138798 4.111280 4.336876 3.818556 6.165307 4.140473 6.199384 5.167054 5.138479 2.997475 1.100335 6.179149 6.171590 4.571848 4.620591 3.657623 5.700696 6.544130 7.098622 2.846621 7.385037 1.803173 0.000000 7.595667 2.401803 6.651322 4.003298 8.254020 6.496667 7.706658 4.171631 4.919539 6.456791 6.657507 5.154393 5.964565 5.253806 6.892357 5.504291 7.695306 6.414174 6.091362 3.814705 1.101308 7.319125 7.737814 5.378542 6.364796 5.059969 6.260188 7.109472 8.646613 3.867076 8.297318 1.813082 1.804826 0.000000 0.3562946 0.1932197 0.1498682 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= 243 243 243 243 244 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 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 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= 12880 NPrTT= 64739 LenC2= 11261 LenP2D= 35605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.30D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1766.16827669608 -1765.83455956335 0.333717132726 -1766.33194340983 -0.497383846471 -1766.46010948839 -0.128166078566 -1766.47044004280 -0.010330554404 -1766.48362716077 -0.013187117973 -1766.48478314359 -0.001155982818 -1766.48502098711 -0.000237843521 -1766.48507491545 -0.000053928344 -1766.48507905158 -0.000004136131 -1766.48496086553 0.000118186050 -1766.48496159044 -0.000000724908 -1766.48496121107 0.000000379375 -1766.48496256348 -0.000001352410 -1766.48496261183 -0.000000048354 -1766.48496261360 -0.000000001772 -1766.48496261374 -0.000000000142 -1766.48496261386 -0.000000000121 -1766.48496261390 -0.000000000037 -1766.48496261 19 1.760875295960e+03 -8.274464638930e+03 2.689725715096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03309722e+00 -4.80531046e-02 2.26169501e+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 29 30 31 32 33 34 17 16 8 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 0.035610435 -0.020248860 -0.021792949 0.026849052 0.020891884 -0.016174298 -0.012390414 -0.021946388 0.000923017 0.016699438 0.027391817 -0.015092707 -0.008859278 -0.016226247 -0.018189165 0.015468607 -0.010566077 -0.001326797 0.004539640 -0.004923213 -0.004038039 -0.010018570 -0.010738802 0.002026402 -0.002998482 -0.003722241 0.001945950 -0.017057727 0.006350319 -0.003610556 0.002304367 -0.014595265 0.004094288 -0.019096282 -0.004139166 0.008102451 0.011945498 -0.016074144 0.010812337 -0.017302291 0.012551982 0.000689323 -0.008176535 0.015775691 -0.006941697 0.013405142 0.004072656 -0.004815613 -0.002172554 0.021956962 0.004678861 -0.017288782 -0.003034289 0.010544875 -0.032534139 0.023672302 0.019477406 0.003304276 -0.019208801 -0.003231458 -0.026806079 0.005452370 0.014946503 0.009524332 0.010088565 -0.006229219 0.010725419 0.011761506 -0.002547558 0.008126422 -0.006884027 0.001753532 0.002079336 0.001919167 0.002920305 0.002114550 0.001154792 0.002665161 0.004049109 0.004573528 0.004100790 0.003810430 -0.004179634 0.007839997 -0.001112601 -0.003001100 0.000828176 -0.004167778 -0.007601368 0.001129505 0.000671513 -0.006065698 0.002714114 0.004728255 0.006403083 0.001677571 0.001609101 -0.001939600 0.002005616 0.002416588 0.001078296 -0.001886125 0.035610435 0.011994912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1766.52017908922 -1766.52022651865 -0.000047429435 -1766.52022181459 0.000004704060 -1766.52022750470 -0.000005690105 -1766.52023391038 -0.000006405678 -1766.52023515145 -0.000001241071 -1766.52023398735 0.000001164097 -1766.52023566105 -0.000001673702 -1766.52023570437 -0.000000043322 -1766.52023570484 -0.000000000463 -1766.52023570488 -0.000000000045 -1766.52023570491 -0.000000000024 -1766.52023570 12 1.760164566078e+03 -8.174857383985e+03 2.640534238197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -100.718995 -88.115516 -18.802795 -18.758152 -18.757211 -14.101011 -14.053588 -14.039075 -14.033049 -10.042162 -10.029796 -10.027491 -10.019485 -10.001007 -9.976833 -9.975509 -9.972543 -9.948160 -9.946977 -9.943316 -9.926615 -9.197785 -7.716512 -7.023793 -7.010393 -7.008682 -5.739952 -5.733960 -5.726207 -1.000926 -0.973490 -0.944567 -0.926418 -0.925034 -0.877297 -0.849386 -0.794222 -0.760941 -0.756158 -0.734314 -0.715859 -0.665394 -0.646976 -0.634853 -0.620818 -0.580098 -0.577220 -0.570238 -0.544878 -0.514413 -0.507815 -0.487781 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-0.13270 -0.00941 -0.01822 -0.00466 0.00952 0.01100 -0.00234 -0.03028 0.02872 -0.00252 0.00648 0.00283 0.01384 -0.00819 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22397 0.97520 1.00933 1.10057 0.90594 1.78681 1.80024 1.79985 0.22849 0.22709 0.22769 0.72093 0.89587 0.88453 0.64288 0.87692 0.91130 0.74109 1.22728 0.97859 1.00686 1.09878 0.82125 1.79987 1.78946 1.80507 0.21024 0.21212 0.20985 0.72360 0.58651 0.78403 0.59241 0.33327 0.77037 1.13238 0.85933 0.94149 0.92728 1.11615 1.23129 1.06506 0.31119 0.39093 0.33109 1.13232 0.85945 0.93839 0.93186 1.01879 1.19051 1.23275 0.22807 0.44513 0.49274 1.13236 0.85948 0.94773 0.90506 1.15130 0.99487 1.28927 0.39067 0.25525 0.51206 1.15924 0.83089 0.83308 0.70885 0.98563 0.97817 1.11441 0.10927 0.07105 0.39899 1.15987 0.83019 0.89584 0.77639 1.01075 1.00609 0.87682 0.07644 0.14211 0.24341 1.15962 0.83045 0.86800 0.75740 1.07185 0.95409 0.93597 0.22515 -0.02823 0.29246 1.15965 0.83042 0.88112 0.71449 1.04443 0.99815 0.91631 0.11976 -0.06340 0.27231 1.17449 0.81398 0.75094 0.54505 0.78133 0.82231 0.93506 0.06068 0.09470 0.07854 1.17445 0.81405 0.74906 0.60967 0.74940 0.97969 0.80424 0.02921 0.12623 0.04206 1.17440 0.81408 0.73845 0.59998 0.85107 0.87552 0.83949 0.13277 0.11533 0.01735 1.17439 0.81413 0.75243 0.49141 0.82927 0.88081 0.89514 0.21429 0.02248 0.12726 1.17447 0.81408 0.75993 0.50726 0.78634 0.89296 0.89969 0.15866 0.09601 0.08498 1.17438 0.81418 0.74277 0.61907 0.96692 0.77862 0.85160 0.23028 0.06617 0.10762 1.17429 0.81403 0.76994 0.23219 0.87739 0.87575 0.83349 0.04337 -0.05948 0.16624 1.17443 0.81412 0.78312 0.43005 0.86391 0.87888 0.82078 0.12015 0.12364 0.20541 1.17424 0.81400 0.75720 0.35034 0.90286 0.86119 0.86811 -0.07326 0.07959 0.17557 1.17443 0.81401 0.75131 0.68530 0.83248 0.89649 0.80342 0.06594 0.09901 0.20250 1.17443 0.81420 0.77000 0.55940 0.84480 0.89325 0.80227 0.26210 0.03898 0.23923 1.17426 0.81433 0.72438 0.84066 0.87017 0.92648 0.90297 0.17772 0.20956 0.21903 0.51292 0.25426 0.51359 0.27890 0.51541 0.25522 0.51114 0.24411 0.51276 0.24849 0.50922 0.26041 0.51418 0.27615 0.51021 0.21489 0.45111 0.14328 0.48404 0.16492 0.50052 0.17311 0.50561 0.22898 0.50544 0.24143 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 Cl S O 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 0.038531 0.309355 -0.306206 -0.470009 -0.438044 -0.189583 -0.017905 -0.066766 0.126754 -0.057083 -0.078061 -0.158435 -0.201598 -0.174399 -0.351603 0.272800 -0.214500 0.090174 -0.324902 -0.398669 -0.859574 0.232827 0.207515 0.229373 0.244745 0.238752 0.230375 0.209670 0.274891 0.405611 0.351049 0.326372 0.265405 0.253138 0.00000 -1.53775811e+00 4.79363469e-02 2.27934858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9086 0.1218 5.7935 6.9898 -159.9648 -131.6654 -136.1285 -0.7071 -9.1210 -0.3262 -17.3786 10.9208 6.4578 -0.7071 -9.1210 -0.3262 -142.7318 -36.8083 61.0598 -69.9599 14.9727 71.1162 -22.0396 -17.4515 39.1434 16.2002 -6054.3728 -2673.7643 -1014.6069 -203.0782 -7.4182 143.0915 9.7629 92.9446 -13.9082 -1560.7954 -1245.7082 -641.8751 -42.6825 48.6476 -39.2753 0 -1766.5202357 8.651E-9 7.473E-5 -12.9205718,8.119383,4.8011888,-0.5256822,-6.7812175,-0.2425247 C01 [X(C12H13Cl1N4O3S1)] -1.5377581 0.0479363 2.2793486 @ 0.000025730 -0.000027965 -0.000052571 0.000033498 0.000106151 0.000012162 -0.000118275 0.000075015 -0.000002773 -0.000006087 0.000118741 -0.000068783 -0.000048517 -0.000077286 -0.000037203 0.000123975 -0.000126761 0.000190984 0.000055282 -0.000004191 0.000233933 0.000025925 -0.000048489 0.000035415 -0.000013590 -0.000008675 0.000002390 0.000064744 0.000048375 -0.000029313 0.000093520 -0.000207504 0.000115272 -0.000174953 0.000012616 0.000036941 -0.000011440 0.000126140 0.000013268 -0.000008807 -0.000075776 0.000054313 -0.000055187 0.000043358 -0.000037276 0.000019634 0.000062287 -0.000133599 -0.000105248 0.000018576 -0.000308585 -0.000126792 0.000035757 -0.000053374 0.000010416 -0.000000928 0.000098339 0.000044023 -0.000055884 -0.000075125 -0.000103510 -0.000049671 -0.000021146 0.000049808 -0.000024209 -0.000006415 0.000020945 0.000071777 -0.000059804 0.000044885 -0.000052057 -0.000009210 0.000003182 0.000015242 0.000013687 -0.000004436 0.000038223 -0.000001656 -0.000001351 0.000037291 0.000015413 0.000030734 0.000027357 0.000027314 0.000000620 -0.000005203 0.000021678 0.000081361 -0.000107719 -0.000012244 0.000030158 0.000010196 0.000036559 -0.000043069 0.000032287 -0.000043259 0.000050261 -0.000019325 0.000055566 0.000012560 0.000012253 -0.000010899 315.67139999999984 AuxInfo=1/0/N:21,14,13,15,17,12,10,11,18,19,16,20,1,7,9,8,6,5,4,3,2/CRV:2.3,3.3,5.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34ClSOOONN2N2N2CCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3s6;s4s10;s11;s12s13;s5s10;s6s8;s6s7;s7s16;s1s9s18;s2s8s9;s2;s10;s11;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264885 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13ClN4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.67139999999984 0 1 AuxInfo=1/0/N:21,14,13,15,17,12,10,11,18,19,16,20,1,7,9,8,6,5,4,3,2/CRV:2.3,3.3,5.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34ClSOOONN2N2N2CCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3s6;s4s10;s11;s12s13;s5s10;s6s8;s6s7;s7s16;s1s9s18;s2s8s9;s2;s10;s11;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11931.inp" -scrdir="/scratch/" chk=000264885-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 000264885 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 32 16 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 34.9688527 31.9720718 15.9949146 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 3 0 0 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 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| 0.000340 0.000104 0.045911 0.010061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.899714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.6383336044 252 580 252 85 85 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 0 315.67139999999984 AuxInfo=1/0/N:21,14,13,15,17,12,10,11,18,19,16,20,1,7,9,8,6,5,4,3,2/CRV:2.3,3.3,5.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34ClSOOONN2N2N2CCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3s6;s4s10;s11;s12s13;s5s10;s6s8;s6s7;s7s16;s1s9s18;s2s8s9;s2;s10;s11;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310401 0.000000 6.854382 5.905010 0.000000 7.340031 4.029561 2.991471 0.000000 8.827965 7.670516 2.811550 4.343804 0.000000 5.040987 5.283260 2.340821 4.014196 5.020113 0.000000 3.343887 5.926774 4.359443 5.952270 6.625678 2.303256 0.000000 4.634952 2.794834 3.394643 2.828746 5.692397 2.504719 3.654937 0.000000 2.706385 2.647891 5.487681 5.030545 7.537112 4.089552 3.754096 2.443811 0.000000 8.100251 6.215480 1.494306 2.494846 2.471301 3.654723 5.794929 4.108319 6.396193 0.000000 6.494292 5.914593 1.461307 3.537942 4.199056 1.478482 3.707994 3.195680 5.272163 2.515371 0.000000 8.105810 5.334356 2.478529 1.466948 3.866434 3.923268 6.138482 3.627609 6.029980 1.541657 2.942513 0.000000 7.181414 5.717729 2.514709 3.261981 5.074549 2.480048 4.687982 3.325476 5.596332 2.825008 1.519170 2.497205 0.000000 7.920642 5.472928 2.875054 2.448962 4.962625 3.514530 5.760579 3.549788 5.962125 2.495884 2.522192 1.521163 1.355465 0.000000 8.491877 6.551017 2.385693 2.971376 1.465104 4.628902 6.491739 4.784444 6.813805 1.531500 3.761212 2.584172 4.297362 3.891035 0.000000 4.098144 4.001168 3.074526 3.723719 5.583508 1.399834 2.345847 1.365238 2.716157 4.205266 2.590699 4.135732 3.171658 3.875238 4.978380 0.000000 4.620160 6.229221 3.369065 5.385582 5.750850 1.411996 1.337653 3.592454 4.490426 4.808882 2.564282 5.282076 3.676142 4.844146 5.657499 2.249384 0.000000 2.800575 4.538126 4.204122 5.084677 6.528185 2.247951 1.403570 2.492072 2.392881 5.487005 3.699008 5.556468 4.440207 5.276854 6.127332 1.438844 2.160954 0.000000 1.804990 3.920259 5.291615 5.569145 7.431569 3.558022 2.590643 2.831549 1.333670 6.443114 4.940380 6.334410 5.515842 6.158994 6.927034 2.405087 3.562535 1.413276 0.000000 3.997651 1.807694 4.676532 3.740378 6.752640 3.647987 4.122965 1.371740 1.375137 5.360314 4.535565 4.801275 4.642376 4.789046 5.841565 2.284819 4.462508 2.740959 2.339464 0.000000 6.827021 1.883185 5.596186 3.106284 7.332323 5.405543 6.676004 3.095256 4.138596 5.510330 5.587794 4.282624 4.983291 4.369400 6.013026 4.433157 6.617848 5.412542 5.218699 2.905287 0.000000 8.938072 7.222933 2.132424 3.444392 2.697141 4.198489 6.364711 5.031226 7.353571 1.110287 2.832768 2.184656 3.019913 2.764167 2.174030 4.990169 5.232870 6.239466 7.309545 6.336761 6.401814 0.000000 7.011470 6.982305 2.109396 4.576265 4.446674 2.069921 3.903282 4.226382 6.131887 3.111773 1.112033 3.791016 2.161836 3.279719 4.319517 3.416447 2.589696 4.265850 5.617401 5.528336 6.675272 3.074556 0.000000 9.147388 5.958723 3.430935 2.058443 4.199896 5.018475 7.242965 4.607403 6.968232 2.169062 3.959471 1.104758 3.370548 2.178424 2.872763 5.219589 6.367755 6.643755 7.367054 5.684511 4.673283 2.496368 4.700556 0.000000 7.281936 6.144158 3.485243 4.212424 6.092087 2.843132 4.756645 3.838011 5.877721 3.896892 2.221041 3.514552 1.096486 2.149785 5.382446 3.548515 3.787719 4.628545 5.711988 5.042350 5.436334 3.963574 2.525034 4.295518 0.000000 8.569630 5.701470 3.970156 3.023447 5.930812 4.413523 6.574238 4.179444 6.494020 3.465185 3.522432 2.262117 2.134838 1.095530 4.787231 4.653002 5.715274 6.025906 6.806241 5.274891 4.335193 3.614318 4.197687 2.502787 2.499838 0.000000 7.834331 5.739821 2.635030 2.601644 2.142998 4.548726 6.224209 4.243636 6.067734 2.165503 3.998397 2.801721 4.566477 4.155358 1.106959 4.594432 5.592425 5.679551 6.293788 5.124366 5.394373 3.086797 4.734661 3.209481 5.652418 5.038815 0.000000 9.493341 7.093082 3.365458 3.333246 2.056538 5.614974 7.557029 5.592300 7.669598 2.168753 4.638091 2.865078 4.927139 4.271304 1.103052 5.933494 6.700803 7.142575 7.892500 6.608096 6.343404 2.509736 5.171991 2.713778 6.000937 4.998564 1.799260 0.000000 5.493232 7.283038 3.676307 6.078996 5.848514 2.186070 2.154084 4.589848 5.574230 5.084826 2.843134 5.747891 4.012433 5.262082 5.961511 3.284392 1.088667 3.221219 4.601775 5.533034 7.563370 5.298737 2.413623 6.785307 4.039045 6.138794 6.069356 6.984882 0.000000 6.351317 3.399886 2.797454 1.020378 4.651279 3.247040 5.043200 1.809409 4.070287 2.835647 3.103173 2.047738 2.965397 2.537544 3.446735 2.758639 4.595160 4.102596 4.568331 2.803660 2.824584 3.824700 4.206775 2.907537 3.827847 3.201124 2.976897 4.046877 5.391027 0.000000 8.067778 7.461165 2.384899 4.463028 0.991674 4.359091 5.779601 5.294037 7.002909 2.612973 3.712761 4.060867 4.825753 4.965897 1.997574 4.985825 4.930975 5.796812 6.755320 6.351209 7.311049 2.926674 3.891576 4.620009 5.786146 6.010748 2.419986 2.873379 4.999985 4.550796 0.000000 7.226106 2.506506 4.995121 2.224970 6.446310 5.255004 6.759723 3.107819 4.560103 4.711596 5.224036 3.494149 4.693034 3.906323 5.079505 4.436083 6.552571 5.568278 5.543563 3.235931 1.097871 5.623297 6.322136 3.790796 5.335448 3.982862 4.467122 5.325702 7.439861 2.227498 6.524525 0.000000 6.786215 2.477377 5.413996 3.228573 7.457899 4.989481 6.338180 2.941255 4.218729 5.396919 5.138798 4.111281 4.336876 3.818557 6.165308 4.140473 6.199384 5.167054 5.138478 2.997474 1.100335 6.179150 6.171590 4.571848 4.620592 3.657624 5.700697 6.544130 7.098622 2.846621 7.385037 1.803174 0.000000 7.595668 2.401803 6.651322 4.003298 8.254020 6.496667 7.706658 4.171631 4.919539 6.456791 6.657507 5.154393 5.964565 5.253806 6.892357 5.504291 7.695305 6.414174 6.091362 3.814705 1.101308 7.319126 7.737814 5.378542 6.364796 5.059969 6.260188 7.109471 8.646612 3.867076 8.297319 1.813083 1.804826 0.000000 C12H13ClN4O3S 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 0 315.67139999999984 AuxInfo=1/0/N:21,14,13,15,17,12,10,11,18,19,16,20,1,7,9,8,6,5,4,3,2/CRV:2.3,3.3,5.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34ClSOOONN2N2N2CCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3s6;s4s10;s11;s12s13;s5s10;s6s8;s6s7;s7s16;s1s9s18;s2s8s9;s2;s10;s11;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3562946 0.1932197 0.1498682 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= 12880 NPrTT= 64739 LenC2= 11261 LenP2D= 35605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.30D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1766.21194048262 -1765.80107027530 0.410870207317 -1766.33331445036 -0.532244175059 -1766.47894786489 -0.145633414533 -1766.50774349996 -0.028795635074 -1766.51834971932 -0.010606219357 -1766.51992276725 -0.001573047930 -1766.52013089562 -0.000208128367 -1766.52020356515 -0.000072669536 -1766.52020889034 -0.000005325187 -1766.52028204363 -0.000073153289 -1766.52028131522 0.000000728410 -1766.52028280568 -0.000001490460 -1766.52028297712 -0.000000171435 -1766.52028307443 -0.000000097312 -1766.52028307934 -0.000000004914 -1766.52028307960 -0.000000000256 -1766.52028307968 -0.000000000084 -1766.52028307973 -0.000000000049 -1766.52028308 19 1.760164397480e+03 -8.174857121576e+03 2.640534107412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226653. 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= 31878 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= 1.42D-14 1.00D-09 XBig12= 6.12D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.74D+02 2.01D+00. 102 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.62D+00 1.49D-01. 102 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.29D-03 4.76D-03. 89 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.83D-07 6.44D-05. 17 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.28D-11 8.09D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 8.76D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.173 17.395 238.942 -18.877 11.026 125.151 412.902 33.465 506.072 -55.465 49.266 212.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3396.600S Mon Mar 5 21:34:29 2018 -100.71900 -88.11552 -18.80279 -18.75815 -18.75723 -14.10100 -14.05359 -14.03908 -14.03305 -10.04216 -10.02980 -10.02749 -10.01947 -10.00101 -9.97685 -9.97551 -9.97255 -9.94815 -9.94698 -9.94333 -9.92662 -9.19779 -7.71651 -7.02379 -7.01039 -7.00868 -5.73995 -5.73396 -5.72621 -1.00092 -0.97349 -0.94457 -0.92642 -0.92503 -0.87730 -0.84938 -0.79422 -0.76095 -0.75616 -0.73431 -0.71586 -0.66539 -0.64698 -0.63485 -0.62082 -0.58010 -0.57722 -0.57024 -0.54488 -0.51441 -0.50782 -0.48779 -0.47951 -0.47568 -0.45527 -0.44579 -0.43979 -0.43302 -0.42233 -0.41266 -0.40708 -0.39632 -0.39191 -0.38470 -0.38030 -0.37602 -0.37148 -0.36804 -0.35187 -0.32768 -0.30846 -0.30502 -0.29403 -0.28707 -0.28228 -0.28035 -0.27822 -0.26685 -0.26137 -0.25923 -0.25322 -0.23889 -0.22959 -0.21631 -0.21361 -0.10722 -0.07870 -0.07526 -0.04180 -0.02863 -0.00576 0.01405 0.01610 0.05503 0.05809 0.06363 0.06702 0.07866 0.08878 0.09557 0.10078 0.10739 0.11412 0.12337 0.12898 0.13053 0.13690 0.14003 0.14432 0.15628 0.16279 0.16484 0.17847 0.18474 0.18962 0.19510 0.20103 0.20802 0.21690 0.21877 0.23046 0.23307 0.24073 0.25387 0.26007 0.26157 0.27207 0.27340 0.28208 0.28646 0.29406 0.30287 0.31014 0.31748 0.32202 0.32989 0.33742 0.33780 0.35260 0.35723 0.35935 0.36815 0.36990 0.37768 0.39016 0.39439 0.39651 0.40832 0.42463 0.42894 0.43958 0.44813 0.45733 0.46039 0.47910 0.48932 0.50452 0.51678 0.52082 0.54719 0.54991 0.56046 0.57635 0.58956 0.59898 0.60794 0.61656 0.62903 0.63988 0.65737 0.67578 0.68185 0.68581 0.69935 0.70982 0.71205 0.72368 0.74142 0.76876 0.77628 0.79638 0.81402 0.82491 0.84395 0.84882 0.85538 0.86423 0.88582 0.90197 0.91062 0.92705 0.93894 0.95251 0.95482 0.97577 0.98724 0.99236 1.02134 1.02819 1.04458 1.05666 1.07025 1.08017 1.10138 1.11013 1.13502 1.14746 1.16243 1.16815 1.18728 1.20749 1.23087 1.26900 1.29955 1.32295 1.38711 1.40153 1.43543 1.43769 1.51829 1.66150 1.78213 1.82360 5.10157 5.11390 5.18783 5.86415 5.88826 5.89863 7.41184 8.83674 22.32564 22.36041 22.41170 22.46691 22.48566 22.51195 22.53596 22.54454 22.58484 22.60186 22.66327 22.67510 31.46111 31.48175 31.50323 31.53021 41.49031 41.54173 41.56511 191.66659 217.74161 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 Cl S O 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 0.038544 0.309295 -0.306288 -0.469982 -0.438058 -0.189649 -0.017947 -0.066916 0.126706 -0.056874 -0.077988 -0.158638 -0.201583 -0.174511 -0.351577 0.273037 -0.214591 0.090165 -0.324892 -0.398501 -0.859568 0.232770 0.207463 0.229395 0.244786 0.238824 0.230369 0.209663 0.274935 0.405657 0.351044 0.326372 0.265398 0.253138 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 19 20 21 Cl S O O O N N N N C C C C C C C C C C C C 0.038544 0.309295 -0.306288 -0.064325 -0.087014 -0.189649 -0.017947 -0.066916 0.126706 0.175896 0.129475 0.070757 0.043204 0.064314 0.088456 0.273037 0.060344 0.090165 -0.324892 -0.398501 -0.014660 0.00000 1.67536940e+00 7.37794932e-02 -2.17968566e+00 2.29172538e+02 1.73951649e+01 2.38942251e+02 -1.88771672e+01 1.10258579e+01 1.25150609e+02 -2.5684 -0.0010 0.0008 0.0016 5.6201 7.0753 33.7325 36.3084 63.4978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7127 36.2873 63.4967 80.9244 87.7179 107.8421 120.4090 127.2316 147.4215 158.4610 170.2530 172.0031 194.9382 238.9487 250.3230 265.6881 290.3285 321.7716 323.3422 368.0701 383.2005 406.0929 414.8555 438.9897 460.7780 493.8179 530.9495 550.2458 578.9960 605.1982 643.6682 661.2072 669.5983 675.5226 718.2084 742.4774 764.2083 782.7143 810.9272 817.4605 831.8664 836.3367 839.6139 886.9574 900.3404 946.1073 965.7066 976.7675 978.4621 980.9872 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