Gaussian 09 GINC-KIMIK2027 CBGUSER 000220467 EM64L-G09RevD.01 5-Dec-2017 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 252.27449999999982 0 1 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19395.inp" -scrdir="/scratch/" chk=000220467.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220467 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 32 14 14 14 14 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 31.9720718 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 8 11 12 17 9 11 24 10 11 17 29 30 17 31 8 12 18 19 20 21 10 13 14 22 23 15 25 16 26 16 27 28 1.8252 1.7405 1.8237 1.7896 1.4109 1.4119 1.0026 1.4126 1.3431 1.4095 1.0104 1.011 1.285 1.0144 1.5238 1.5239 1.1134 1.1132 1.1087 1.1094 1.4416 1.4045 1.4073 1.1093 1.1083 1.386 1.0849 1.385 1.0885 1.4193 1.0898 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 9 9 11 10 17 17 29 17 8 8 8 12 12 18 1 1 1 7 7 20 3 3 10 4 4 9 1 1 3 2 2 2 7 7 22 9 9 15 10 10 16 13 13 16 14 14 15 2 2 5 1 2 3 3 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 17 11 24 24 11 29 30 30 31 12 18 19 18 19 19 7 20 21 20 21 21 10 13 13 9 14 14 3 4 4 7 22 23 22 23 23 15 25 25 16 26 26 16 27 27 15 28 28 5 6 6 102.1572 103.4716 105.8899 126.5128 127.5973 105.4315 117.6932 119.0388 112.7641 121.4093 109.6176 110.3675 110.2838 110.1915 110.3044 106.0274 106.0124 109.8617 109.9401 112.4824 112.4484 106.1258 105.9143 132.3508 121.7348 109.528 130.5675 119.9046 120.2042 126.5594 113.2364 106.0597 109.7829 109.7833 112.549 112.6372 106.0475 116.8759 121.2247 121.8994 117.7642 119.887 122.3488 121.8981 119.6586 118.4433 121.8223 119.758 118.4196 111.2767 118.4236 130.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 17 17 17 12 12 11 11 24 24 9 9 24 24 11 11 10 10 29 29 30 30 31 31 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 3 3 13 13 3 3 10 10 4 4 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 12 12 12 17 17 9 9 9 9 11 11 11 11 10 10 11 11 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 20 21 3 4 7 22 23 5 6 10 13 10 13 1 4 1 4 9 14 1 3 2 6 2 6 2 5 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 4 14 4 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -177.2021 61.0176 -55.4186 -178.4688 1.5883 -176.5959 -54.7512 61.4531 174.9408 -1.4611 -0.0327 179.9735 179.9708 -0.023 -179.9265 0.0236 0.07 -179.9799 -0.0181 179.9909 179.9429 -0.0034 157.8001 -26.3425 15.4998 -168.6428 179.0404 3.4302 -179.6589 -59.5724 60.1782 -58.1123 61.9741 -178.2752 58.7078 178.7943 -61.4551 -179.4426 60.4988 -59.3329 58.9052 -61.1534 179.0149 -57.8217 -177.8803 62.288 0.0323 -179.9756 -179.9732 0.019 179.9777 -0.0122 -0.0153 179.9948 179.9784 -0.0232 -0.0118 179.9866 0.0055 -179.9898 179.9953 -0.0001 0.0023 179.9987 -179.9961 0.0003 0.0009 -179.9955 179.9963 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 7461 LenP2D= 23162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.39D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00289 0.00431 0.00443 0.00587 0.00763 0.01047 0.01352 0.01534 0.01702 0.01731 0.01769 0.01979 0.02014 0.02040 0.02072 0.02150 0.02159 0.02187 0.02929 0.03249 0.03953 0.04105 0.04787 0.04997 0.05136 0.05277 0.05318 0.07926 0.11142 0.11700 0.12006 0.13850 0.14114 0.15086 0.15879 0.16000 0.16000 0.16001 0.16010 0.16024 0.16122 0.19016 0.21529 0.22001 0.22263 0.22653 0.23120 0.24178 0.24284 0.24604 0.24918 0.25085 0.25124 0.25918 0.26301 0.28264 0.30114 0.30693 0.32103 0.32276 0.32583 0.32714 0.32965 0.33043 0.33274 0.34848 0.34908 0.35018 0.35447 0.35785 0.39864 0.41472 0.41935 0.42563 0.43205 0.44464 0.44526 0.45456 0.45807 0.45957 0.46947 0.47352 0.49434 0.51827 0.54382 0.71273 RFO step: Lambda=-1.11200584D-07. 1 2 0.00077321 0.00000041 0.00000065 0.00000061 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 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 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 3.59755 3.40510 3.56566 3.51001 2.66002 2.65070 1.92420 2.67881 2.53299 2.63011 1.92364 1.92502 2.46244 1.95862 2.90612 2.90988 2.08772 2.09030 2.08081 2.08176 2.71705 2.66096 2.66861 2.08429 2.08555 2.67146 2.06937 2.66825 2.06775 2.69163 2.07033 2.07017 1.71674 1.73004 1.86947 2.21358 2.20012 1.82939 2.09808 2.11742 2.06768 2.02322 1.91624 1.92342 1.92614 1.88992 1.92026 1.88732 1.89540 1.86438 1.85883 1.96492 1.97467 1.89942 1.82740 2.31640 2.13939 1.92582 2.26555 2.09181 2.10698 2.20350 1.97270 1.95830 1.83783 1.83066 1.93498 1.96654 1.92893 2.03642 2.13495 2.11182 2.05891 2.10036 2.12392 2.12021 2.08079 2.08218 2.11963 2.08482 2.07873 1.93351 2.08935 2.26031 -3.10216 1.05752 -0.97024 -3.12977 0.01423 -1.47504 0.63152 2.66769 3.09292 -0.05358 0.00014 3.14119 3.13748 -0.00466 -3.14001 -0.00053 0.00580 -3.13791 -0.00057 3.14055 3.14001 0.00067 3.12654 -0.00953 -0.01646 3.13065 -3.12938 0.00628 3.12812 -1.09427 1.06832 -1.07478 0.98602 -3.13458 1.00850 3.06929 -1.05131 3.13260 1.08316 -1.08904 1.03188 -1.01756 3.09342 -1.02743 -3.07688 1.03411 0.00026 -3.14091 -3.14086 0.00115 3.14137 -0.00004 -0.00085 3.14093 3.14141 -0.00046 -0.00069 3.14062 0.00014 -3.14127 3.14155 0.00014 0.00001 3.14147 -3.14130 0.00016 0.00028 -3.14118 -3.14150 0.00023 -0.00001 0.00002 0.00006 0.00011 -0.00001 0.00000 0.00001 -0.00001 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0.00009 0.00008 0.00026 0.00025 -0.00008 -0.00012 -0.00025 -0.00029 -0.00003 -0.00006 0.00005 0.00010 -0.00147 -0.00178 0.00033 0.00003 -0.00061 -0.00028 0.00035 0.00036 0.00039 0.00042 0.00044 0.00047 0.00037 0.00038 0.00041 -0.00014 0.00028 -0.00001 -0.00023 0.00018 -0.00011 -0.00018 0.00024 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00014 0.00020 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00013 -0.00007 -0.00003 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00026 0.00003 0.00006 -0.00005 -0.00002 0.00006 -0.00008 -0.00002 0.00006 0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00001 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0.00002 -0.00014 -0.00008 0.00005 0.00005 -0.00006 -0.00005 -0.00002 -0.00002 -0.00007 -0.00008 3.59752 3.40516 3.56603 3.51046 2.66001 2.65070 1.92422 2.67880 2.53300 2.63014 1.92365 1.92506 2.46230 1.95859 2.90612 2.90994 2.08772 2.09032 2.08081 2.08176 2.71704 2.66098 2.66862 2.08437 2.08550 2.67148 2.06938 2.66828 2.06775 2.69164 2.07034 2.07017 1.71672 1.72985 1.86948 2.21357 2.20013 1.82939 2.09820 2.11723 2.06776 2.02345 1.91631 1.92353 1.92605 1.88991 1.92031 1.88719 1.89544 1.86442 1.85880 1.96490 1.97464 1.89940 1.82740 2.31640 2.13939 1.92582 2.26554 2.09182 2.10697 2.20353 1.97269 1.95819 1.83728 1.83092 1.93517 1.96649 1.92914 2.03642 2.13495 2.11182 2.05890 2.10035 2.12393 2.12021 2.08080 2.08218 2.11963 2.08483 2.07873 1.93323 2.08949 2.26046 -3.10186 1.05779 -0.96996 -3.13040 0.01329 -1.47537 0.63102 2.66731 3.09229 -0.05375 -0.00042 3.14103 3.13790 -0.00384 -3.13986 -0.00010 0.00498 -3.13845 -0.00084 3.14051 3.14021 0.00058 3.12589 -0.01069 -0.01465 3.13195 -3.12972 0.00648 3.12900 -1.09332 1.06922 -1.07380 0.98707 -3.13358 1.00933 3.07020 -1.05045 3.13307 1.08425 -1.08834 1.03218 -1.01665 3.09395 -1.02701 -3.07583 1.03477 0.00078 -3.14060 -3.14068 0.00112 3.14097 -0.00033 -0.00078 3.14110 3.14113 -0.00063 -0.00072 3.14070 0.00010 -3.14125 3.14141 0.00005 0.00006 3.14152 -3.14136 0.00010 0.00026 -3.14120 -3.14157 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.002905 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.832281e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 8 11 12 17 9 11 24 10 11 17 29 30 17 31 8 12 18 19 20 21 10 13 14 22 23 15 25 16 26 16 27 28 1.9037 1.8019 1.8869 1.8574 1.4076 1.4027 1.0182 1.4176 1.3404 1.3918 1.0179 1.0187 1.3031 1.0365 1.5379 1.5398 1.1048 1.1061 1.1011 1.1016 1.4378 1.4081 1.4122 1.103 1.1036 1.4137 1.0951 1.412 1.0942 1.4243 1.0956 1.0955 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 9 9 11 10 17 17 29 17 8 8 8 12 12 18 1 1 1 7 7 20 3 3 10 4 4 9 1 1 3 2 2 2 7 7 22 9 9 15 10 10 16 13 13 16 14 14 15 2 2 5 1 2 3 3 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 17 11 24 24 11 29 30 30 31 12 18 19 18 19 19 7 20 21 20 21 21 10 13 13 9 14 14 3 4 4 7 22 23 22 23 23 15 25 25 16 26 26 16 27 27 15 28 28 5 6 6 98.3622 99.1241 107.1126 126.829 126.0578 104.8164 120.2112 121.3194 118.4694 115.9222 109.7922 110.204 110.3599 108.2845 110.023 108.1353 108.5982 106.8211 106.5031 112.5815 113.14 108.8285 104.7025 132.7197 122.5779 110.3412 129.8066 119.8521 120.7211 126.2515 113.0273 112.2022 105.2996 104.8889 110.8662 112.6745 110.5193 116.6783 122.3235 120.9982 117.9666 120.3416 121.6918 121.479 119.2208 119.3002 121.4461 119.4514 119.1025 110.7822 119.711 129.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 11 11 8 8 17 17 17 12 12 11 11 24 24 9 9 24 24 11 11 10 10 29 29 30 30 31 31 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 3 3 13 13 3 3 10 10 4 4 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 12 12 12 17 17 9 9 9 9 11 11 11 11 10 10 11 11 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 20 21 3 4 7 22 23 5 6 10 13 10 13 1 4 1 4 9 14 1 3 2 6 2 6 2 5 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 4 14 4 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -177.7408 60.5912 -55.5904 -179.3227 0.8156 -84.5136 36.1833 152.8474 177.211 -3.0699 0.0079 179.9768 179.7642 -0.2669 -179.9092 -0.0304 0.3321 -179.789 -0.0326 179.9403 179.9094 0.0386 179.1378 -0.5459 -0.9432 179.373 -179.3 0.3596 179.2283 -62.6968 61.2102 -61.5803 56.4946 -179.5984 57.7826 175.8576 -60.2354 179.4848 62.0605 -62.3976 59.1222 -58.3022 177.2398 -58.8677 -176.292 59.2499 0.0151 -179.961 -179.9578 0.0662 179.9872 -0.0021 -0.0485 179.9621 179.9895 -0.0265 -0.0398 179.9443 0.0077 -179.9818 179.9973 0.0078 0.0006 179.9928 -179.9832 0.009 0.016 -179.9763 -179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.335566 0.000000 2.737777 8.028962 0.000000 2.760104 7.060199 2.300792 0.000000 7.961399 2.649596 10.627554 9.476803 0.000000 6.954880 2.653935 9.381344 7.836908 2.444447 0.000000 2.681021 2.680663 5.349741 4.516769 5.287598 4.405661 0.000000 1.825206 4.076086 4.130826 3.009026 6.577081 5.262377 1.523835 0.000000 3.916130 9.014975 1.410945 2.331326 11.548095 10.076186 6.351876 4.971028 0.000000 3.900031 8.471867 2.276913 1.412633 10.884147 9.194769 5.910286 4.413136 1.441574 0.000000 1.740512 6.775113 1.411899 1.343093 9.333723 7.994658 4.103882 2.774669 2.252790 2.192970 0.000000 4.076940 1.823710 6.607674 5.364409 4.116112 2.898687 1.523930 2.490736 7.449705 6.774351 5.264741 0.000000 5.254853 10.414200 2.575493 3.662744 12.952256 11.464269 7.746259 6.375256 1.404457 2.486060 3.642511 8.853890 0.000000 5.245212 9.478133 3.611284 2.561628 11.766327 9.890097 7.030599 5.509082 2.466098 1.407332 3.577414 7.711030 2.882050 0.000000 6.267347 11.199967 3.752826 4.181406 13.654708 11.981244 8.581862 7.125900 2.377727 2.789300 4.554863 9.540078 1.386038 2.450712 0.000000 6.263652 10.783003 4.152451 3.756609 13.115589 11.269402 8.273095 6.761107 2.771342 2.390594 4.529753 9.038456 2.452482 1.385040 1.419340 0.000000 6.837383 1.789635 9.434391 8.154305 1.409546 1.285028 4.165264 5.327063 10.282855 9.553878 8.100986 2.837144 11.686395 10.394821 12.335516 11.752612 0.000000 2.839717 2.844823 5.515476 4.984281 5.381114 4.819647 1.113384 2.177769 6.618934 6.327333 4.397494 2.175607 7.981529 7.511985 8.901439 8.698088 4.419239 0.000000 2.844102 2.836111 5.495531 4.925529 5.449444 4.865779 1.113231 2.176586 6.579849 6.268694 4.365760 2.176932 7.943255 7.441243 8.849290 8.631934 4.456180 1.778575 0.000000 2.436331 4.446467 4.328309 2.929635 6.766655 5.250242 2.200787 1.108720 4.993715 4.286211 2.976553 2.769380 6.371351 5.255443 7.008099 6.536620 5.479346 2.566668 3.118517 0.000000 2.437887 4.442194 4.300264 2.830707 6.823187 5.297346 2.200895 1.109407 4.940798 4.200574 2.928100 2.774025 6.322151 5.156578 6.941862 6.450119 5.512218 3.119669 2.561864 1.772939 0.000000 4.447721 2.434290 6.816161 5.402532 4.286462 2.741506 2.202114 2.778073 7.553405 6.779399 5.453647 1.109264 8.942397 7.618724 9.544988 8.961851 2.977490 2.560110 3.119672 2.595139 3.151587 0.000000 4.447550 2.433588 6.794171 5.337596 4.379621 2.819856 2.202438 2.769633 7.510921 6.713845 5.421025 1.108267 8.900004 7.536306 9.486287 8.885664 3.037091 3.118802 2.569769 3.130015 2.591052 1.771552 0.000000 2.984868 8.306332 1.002648 3.261207 10.939591 9.886732 5.665507 4.636598 2.163226 3.252551 2.173970 7.038987 2.962766 4.540246 4.291663 4.924484 9.820562 5.701972 5.700950 4.931185 4.926124 7.316624 7.312036 0.000000 5.652853 10.943843 2.919650 4.505469 13.531387 12.181394 8.263678 6.987277 2.174707 3.473503 4.212864 9.477381 1.084925 3.966975 2.165043 3.443941 12.313012 8.411069 8.384844 7.055584 7.022065 9.618803 9.589093 2.936995 0.000000 5.629844 9.324117 4.442101 2.871319 11.466235 9.447970 7.043962 5.538465 3.454161 2.166092 4.108060 7.515517 3.970487 1.088470 3.448735 2.171734 10.070180 7.606274 7.525306 5.190351 5.075369 7.344705 7.246505 5.417348 5.055410 0.000000 7.290502 12.280416 4.690778 5.270925 14.742754 13.067638 9.653201 8.206580 3.375450 3.878308 5.599252 10.627832 2.145610 3.417699 1.089797 2.162320 13.425094 9.951414 9.900568 8.087335 8.024591 10.629929 10.572388 5.101036 2.498743 4.326376 0.000000 7.284786 11.616276 5.241119 4.684343 13.869450 11.920974 9.174534 7.653471 3.860018 3.385865 5.563634 9.839469 3.418724 2.145459 2.161748 1.089415 12.486943 9.634929 9.562444 7.372079 7.279529 9.711370 9.626567 6.009444 4.319584 2.508306 2.456880 0.000000 8.846113 3.568945 11.480554 10.224994 1.010355 2.743016 6.165200 7.391224 12.351845 11.622484 10.160929 4.904052 13.755747 12.439612 14.405758 13.804031 2.081187 6.333115 6.315147 7.556868 7.544630 5.026276 5.010482 11.829982 14.370153 12.075376 15.495423 14.516211 0.000000 7.974388 2.687460 10.690937 9.733537 1.011017 3.300965 5.355935 6.761450 11.700505 11.145991 9.457625 4.404891 13.098399 12.113306 13.883930 13.436398 2.095816 5.362562 5.357975 7.068024 7.065723 4.746237 4.751618 10.916171 13.609540 11.892859 14.965560 14.240742 1.683293 0.000000 7.909830 3.613426 10.272542 8.625826 2.731886 1.014444 5.400427 6.180443 10.902075 9.951161 8.874040 3.884290 12.276700 10.555907 12.724539 11.940203 2.009755 5.808127 5.869050 6.093544 6.156735 3.621504 3.715503 10.815052 13.031133 10.036422 13.804729 12.533132 2.670090 3.703973 0.000000 1.4392411 0.1012925 0.0948313 -13.96726 -9.99569 -9.98609 -9.94335 -9.93087 -9.92564 -9.92277 -9.91320 -9.90632 -9.89884 -9.89728 -9.89519 -7.70546 -7.68716 -5.72884 -5.72260 -5.71456 -5.71057 -5.70439 -5.69642 -0.93617 -0.87750 -0.81009 -0.79380 -0.78034 -0.76322 -0.73568 -0.68844 -0.67683 -0.65000 -0.60532 -0.57220 -0.55310 -0.54301 -0.53008 -0.52072 -0.49004 -0.48565 -0.47793 -0.45247 -0.43635 -0.42978 -0.40097 -0.39863 -0.39553 -0.38936 -0.38595 -0.37160 -0.34762 -0.34314 -0.32474 -0.32152 -0.31133 -0.31041 -0.30158 -0.29907 -0.29088 -0.27326 -0.23997 -0.22047 -0.21788 -0.20624 -0.20404 -0.19754 -0.18284 -0.04197 -0.01374 -0.00773 -0.00331 0.01359 0.02099 0.03612 0.04987 0.06543 0.08681 0.10067 0.10467 0.11307 0.11726 0.12143 0.13318 0.13407 0.13977 0.14318 0.14811 0.15773 0.17182 0.18218 0.18932 0.19650 0.20780 0.21536 0.22253 0.22798 0.22870 0.25365 0.25743 0.26773 0.27357 0.28344 0.28609 0.29284 0.29715 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74101 1.22740 0.97712 1.00755 1.08208 0.80705 1.78912 1.79766 1.81103 0.21151 0.21062 0.20883 0.59202 0.69636 0.86261 0.24894 0.54076 0.91154 0.74101 1.22741 0.97684 1.00861 1.07805 0.81314 1.78960 1.79732 1.81076 0.21170 0.21083 0.20916 0.59456 0.68942 0.85561 0.30601 0.55373 0.93378 1.15912 0.83113 0.82553 0.73462 0.96035 0.99863 1.16648 0.09723 0.18044 0.46715 1.15976 0.83030 0.88110 0.77059 1.00688 1.00342 0.91114 0.10015 0.05593 0.31086 1.15918 0.83124 0.83037 0.72568 0.94305 0.98137 1.20228 0.16524 0.17986 0.55146 1.15961 0.83064 0.87113 0.72893 1.11928 0.91930 0.94364 0.31952 0.04055 0.36682 1.17424 0.81424 0.71694 0.63197 0.84492 0.89087 0.94048 0.04011 0.12900 0.15688 1.17429 0.81416 0.72274 0.77494 0.83350 0.85922 0.97143 0.07315 0.10466 0.32548 1.17433 0.81400 0.76033 0.29860 0.91019 0.84917 0.83457 -0.10953 -0.01319 0.21219 1.17434 0.81395 0.76294 0.38358 0.84313 0.93238 0.82461 -0.01121 0.02513 0.22661 1.17435 0.81417 0.77667 0.45942 0.85477 0.87661 0.84901 -0.00529 0.16550 0.24122 1.17429 0.81415 0.72223 0.77670 0.79469 0.90102 0.96878 0.07048 0.10882 0.32196 1.17430 0.81414 0.74743 0.51421 0.90316 0.94678 0.80001 0.05258 0.15457 0.25436 1.17434 0.81407 0.75220 0.53515 0.92889 0.93682 0.77035 0.02684 0.17046 0.23599 1.17438 0.81416 0.75441 0.51074 0.94012 0.90923 0.77143 0.14129 -0.04984 0.24976 1.17437 0.81415 0.75362 0.50904 0.92342 0.92702 0.77402 0.02194 0.07581 0.25393 1.17448 0.81445 0.78087 0.35746 0.84096 0.91144 0.78932 0.17749 0.06433 0.22710 0.50750 0.25893 0.50758 0.26024 0.50527 0.21215 0.50410 0.21019 0.50364 0.21566 0.50519 0.21796 0.49547 0.19412 0.51926 0.24384 0.51548 0.23524 0.51865 0.25522 0.51880 0.25411 0.49999 0.19367 0.49859 0.18819 0.50636 0.25748 2.2951 -1.8342 -0.7340 3.0283 -67.1916 -106.3518 -121.4721 9.7497 -7.4120 -0.0597 31.1469 -8.0132 -23.1336 9.7497 -7.4120 -0.0597 204.6761 47.8197 -0.2463 -74.1999 33.5146 -62.0691 -46.4369 16.6777 0.6432 3.6531 -8371.0406 -930.8350 -156.9973 439.7328 -547.6359 151.5539 0.3037 -12.8884 0.7965 -2029.9298 -2442.3004 -213.7884 9.8029 1.2703 32.3158 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 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641197 0.000000 2.792276 8.309543 0.000000 2.810692 7.143922 2.288045 0.000000 7.277075 2.687301 9.956960 8.997269 0.000000 5.610686 2.747204 8.056295 6.959374 2.437734 0.000000 2.802973 2.850823 5.465192 4.513990 4.771719 3.402090 0.000000 1.903739 4.230127 4.166253 2.981505 6.132269 4.368993 1.537853 0.000000 3.983788 9.221748 1.407623 2.343874 10.945981 8.918508 6.434926 4.994152 0.000000 3.954306 8.559219 2.252998 1.417563 10.385140 8.291633 5.921948 4.394082 1.437802 0.000000 1.801903 7.004844 1.402691 1.340403 8.743041 6.827508 4.189408 2.805144 2.260734 2.185855 0.000000 4.206262 1.886864 6.682102 5.315224 4.126924 2.897326 1.539844 2.517896 7.475421 6.722425 5.320305 0.000000 5.322430 10.629585 2.579452 3.682163 12.328020 10.274751 7.837593 6.402261 1.408121 2.496067 3.653137 8.880881 0.000000 5.299689 9.474682 3.595691 2.562588 11.336651 9.181463 7.001266 5.466674 2.466340 1.412169 3.573046 7.596499 2.899176 0.000000 6.359309 11.354453 3.776829 4.217089 13.116388 10.980515 8.655565 7.151757 2.401830 2.817484 4.585893 9.532218 1.413676 2.474039 0.000000 6.349743 10.840183 4.164996 3.787961 12.669031 10.493525 8.295602 6.759353 2.790010 2.420341 4.554668 8.969991 2.475918 1.411977 1.424349 0.000000 6.080846 1.857416 8.707967 7.641514 1.391794 1.303066 3.539985 4.814407 9.640137 9.027640 7.455046 2.849869 11.026902 9.954714 11.773505 11.294036 0.000000 2.988878 3.004738 5.692958 4.998036 4.288888 2.835429 1.104772 2.181523 6.753082 6.367209 4.519264 2.158490 8.131255 7.504332 9.024531 8.753331 3.121754 0.000000 2.955683 3.029826 5.645041 4.953831 5.107851 4.198512 1.106141 2.184538 6.702057 6.318459 4.474888 2.181987 8.077945 7.455787 8.970568 8.701615 4.053292 1.790200 0.000000 2.459657 4.581287 4.284060 2.842981 6.200697 4.122529 2.208603 1.101115 4.941179 4.203230 2.935335 2.818203 6.321904 5.155330 6.960830 6.470866 4.832970 2.535916 3.116694 0.000000 2.455458 4.589059 4.242431 2.753637 6.792308 5.149269 2.215868 1.101619 4.880340 4.120987 2.882656 2.814719 6.262612 5.065026 6.889690 6.387534 5.476477 3.120089 2.570501 1.791364 0.000000 4.550668 2.423852 6.847075 5.320847 4.093517 2.379569 2.190324 2.788883 7.535105 6.688522 5.473664 1.102959 8.922290 7.462594 9.488301 8.847180 2.731024 2.494332 3.102060 2.639351 3.190441 0.000000 4.572897 2.418340 6.850174 5.306845 4.933118 3.904771 2.213446 2.818801 7.526639 6.670196 5.475705 1.103625 8.911612 7.434010 9.468612 8.819544 3.749372 3.100996 2.555254 3.225316 2.668343 1.813245 0.000000 3.011348 8.651974 1.018245 3.257724 10.184499 8.396130 5.808721 4.683086 2.176363 3.247086 2.164658 7.152682 2.981369 4.545559 4.335287 4.957650 9.006030 5.921394 5.876399 4.899228 4.876356 7.386095 7.397677 0.000000 5.735084 11.238607 2.950606 4.541112 12.861697 10.869330 8.403717 7.047075 2.197946 3.496778 4.242782 9.559106 1.095065 3.994210 2.189107 3.470342 11.603684 8.621854 8.568474 7.035139 6.986556 9.651271 9.645945 2.978510 0.000000 5.684467 9.234908 4.431820 2.876073 11.132071 8.975077 6.973718 5.477932 3.462315 2.180053 4.109033 7.349502 3.993371 1.094204 3.472535 2.194148 9.740513 7.543780 7.499095 5.083527 4.985462 7.138791 7.102791 5.426365 5.088412 0.000000 7.383505 12.446573 4.717003 5.311992 14.191411 12.044549 9.736205 8.238671 3.400527 3.912787 5.632589 10.627150 2.170464 3.455455 1.095571 2.180916 12.852684 10.087724 10.032603 8.046072 7.977022 10.579194 10.558995 5.145232 2.512540 4.365785 0.000000 7.370260 11.617599 5.258786 4.712994 13.462559 11.260260 9.172596 7.637977 3.885232 3.416461 5.589048 9.734060 3.455828 2.171370 2.178690 1.095486 12.077369 9.661662 9.610357 7.296281 7.209645 9.558512 9.525623 6.050391 4.359490 2.525556 2.493321 0.000000 7.852660 3.662468 10.470600 9.569696 1.017947 2.735875 5.505844 6.792106 11.459177 10.927924 9.298074 4.944453 12.818103 11.874759 13.611748 13.184291 2.097406 4.886665 5.917639 6.750633 7.531295 4.764276 5.810520 10.671720 13.330084 11.682109 14.673041 13.974456 0.000000 7.728821 2.721976 10.469625 9.525361 1.018678 3.328943 5.140910 6.588652 11.486980 10.932852 9.250171 4.453479 12.880530 11.898406 13.686646 13.242296 2.109206 4.786266 5.286815 6.792720 7.154432 4.616112 5.115531 10.677171 13.405013 11.689264 14.768041 14.042376 1.750010 0.000000 6.262415 3.693754 8.598118 7.594747 2.645362 1.036459 4.308512 5.174516 9.452112 8.870327 7.439050 3.920074 10.768341 9.744946 11.475568 11.016670 1.988225 3.599041 5.113110 4.808703 6.021940 3.320468 4.925555 8.900399 11.332668 9.556050 12.516366 11.773713 2.537816 3.649849 0.000000 1.2836004 0.1058389 0.1029051 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 7598 LenP2D= 23531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1441.27353450124 -1441.11563928158 0.157895219652 -1441.56371238623 -0.448073104649 -1441.53618597110 0.027526415136 -1441.64957923546 -0.113393264365 -1441.66729773008 -0.017718494619 -1441.66865189231 -0.001354162225 -1441.66875982611 -0.000107933808 -1441.66877454403 -0.000014717915 -1441.66891589180 -0.000141347775 -1441.66891495987 0.000000931931 -1441.66891628213 -0.000001322258 -1441.66891628159 0.000000000544 -1441.66891632378 -0.000000042196 -1441.66891632585 -0.000000002066 -1441.66891632592 -0.000000000068 -1441.66891632590 0.000000000018 -1441.66891633 17 1.437038009864e+03 -5.950443196659e+03 1.794022680250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02967049e-01 -7.21649309e-01 -2.88781072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 7 7 7 7 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 0.005393932 -0.029825155 0.000183982 0.007604039 -0.029719503 -0.002915245 0.001323553 0.027533967 -0.000829892 0.003627650 -0.000666516 0.000120497 -0.005494800 0.004717683 -0.006018398 -0.017397825 0.010253436 -0.002193936 0.001264792 -0.007289704 -0.000173593 0.004465034 0.022665150 -0.000188816 0.002152323 0.001900212 -0.000118579 0.002908757 -0.014245284 0.000397277 -0.023071450 0.010182277 -0.000063310 -0.008728812 0.018662080 0.001810663 0.011826851 -0.015175277 0.000341625 0.018463744 0.001980157 -0.000084455 -0.012922175 0.013915152 -0.000324074 -0.018049263 0.001806196 -0.000003575 0.016167632 0.000481528 0.005441007 -0.000539427 0.003282222 -0.001797118 -0.000797616 0.003047808 0.001912018 0.000040949 -0.004179996 -0.001480879 -0.000145314 -0.004793795 0.001576622 0.001797238 -0.003839717 -0.002039271 0.001216646 -0.003660330 0.001202410 0.000056080 -0.014088125 0.000443655 -0.004574684 -0.005745957 0.000163446 0.001374517 0.003702178 -0.000102963 -0.003999533 -0.000728745 0.000032260 -0.002183786 0.003630606 -0.000092950 0.006444351 0.010158737 0.001881250 -0.001589409 -0.011903898 0.001066783 0.013366007 0.007942613 0.001853556 0.029825155 0.009078407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1441.68485102403 -1441.68499670555 -0.000145681521 -1441.68498972617 0.000006979379 -1441.68499827640 -0.000008550229 -1441.68507192748 -0.000073651086 -1441.68507198199 -0.000000054508 -1441.68507205150 -0.000000069513 -1441.68507217849 -0.000000126990 -1441.68507221364 -0.000000035141 -1441.68507221369 -0.000000000057 -1441.68507221375 -0.000000000056 -1441.68507221373 0.000000000020 -1441.68507221 12 1.436389061936e+03 -5.951252346094e+03 1.794990425119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097925 -88.086187 -14.053700 -14.028348 -13.986133 -13.974505 -10.001330 -9.986055 -9.944084 -9.927027 -9.925704 -9.924247 -9.909399 -9.902385 -9.902196 -9.899630 -9.898296 -7.699372 -7.687717 -5.722831 -5.717363 -5.711067 -5.708545 -5.705837 -5.697033 -0.936617 -0.877207 -0.807123 -0.789961 -0.768755 -0.746423 -0.718449 -0.678068 -0.670417 -0.644601 -0.596430 -0.568730 -0.551371 -0.540226 -0.526951 -0.520803 -0.493546 -0.485363 -0.474907 -0.450304 -0.428370 -0.417215 -0.396811 -0.394637 -0.385890 -0.381905 -0.379521 -0.365875 -0.348652 -0.331508 -0.330352 -0.320921 -0.310844 -0.306296 -0.298568 -0.291510 -0.281769 -0.270467 -0.234165 -0.220382 -0.218397 -0.216404 -0.200661 -0.198415 -0.183121 -0.043671 -0.021785 -0.013926 -0.005163 0.005323 0.014059 0.017223 0.035119 0.059795 0.071188 0.102883 0.103976 0.109371 0.114618 0.117743 0.125867 0.133855 0.135522 0.144086 0.156084 0.156459 0.174469 0.185868 0.192294 0.192416 0.201948 0.208544 0.213193 0.226440 0.232288 0.250326 0.260065 0.264728 0.271575 0.282201 0.293872 0.300085 0.305528 0.308668 0.318169 0.323379 0.334667 0.335299 0.339595 0.351577 0.357472 0.363298 0.373223 0.376643 0.378726 0.382956 0.389747 0.405840 0.406586 0.416314 0.426287 0.430555 0.432425 0.435724 0.437657 0.452975 0.460632 0.472772 0.488247 0.500265 0.504934 0.516176 0.538762 0.562378 0.567478 0.587373 0.593702 0.600592 0.608553 0.610246 0.617365 0.626323 0.637085 0.650059 0.651066 0.668615 0.697283 0.704101 0.720425 0.751524 0.785364 0.817792 0.822405 0.831321 0.846966 0.867738 0.885494 0.917415 0.918851 0.924396 0.943690 0.960248 0.979322 0.987122 1.005610 1.016260 1.025272 1.035033 1.073764 1.102099 1.120315 1.142400 1.146733 1.163619 1.178233 1.196209 1.267592 1.272507 1.310577 1.394573 1.428334 1.436313 1.456358 1.521389 5.123052 5.131746 5.138198 5.148743 5.223615 5.262707 7.422043 7.479744 22.323562 22.380888 22.463199 22.506991 22.547845 22.578610 22.595978 22.641369 22.660502 22.672864 22.775296 31.429498 31.486135 31.515779 31.575572 191.670322 191.744381 121.096001 121.096065 22.044649 22.047008 22.046512 22.048084 15.960771 15.955605 15.954165 15.957133 15.953350 15.957153 15.955659 15.957463 15.956718 15.955048 15.956629 18.392217 18.392000 17.451587 17.460393 17.451812 17.472844 17.460114 17.472394 1.798036 1.901926 2.079035 2.040296 1.589610 1.591494 1.892356 1.790288 1.686989 1.930420 1.673763 1.541959 1.637601 1.649274 1.875770 1.507886 1.435253 1.334403 1.550011 1.613210 0.948162 1.433874 1.153441 1.386033 1.281313 1.460459 1.313769 1.264340 1.351597 1.621678 1.501443 1.429453 1.401003 1.113029 1.166002 1.731237 1.768916 1.419562 1.449516 1.917539 1.810877 1.777544 1.404338 1.862051 1.656399 1.563121 1.924146 1.588129 1.965551 2.004463 1.908679 2.211597 2.244078 1.419915 1.806834 1.327895 1.428757 1.353594 1.161680 1.830203 1.347683 1.261965 1.198201 1.228605 1.256527 1.258450 1.637573 1.194819 1.857635 1.290483 1.410849 1.242564 1.537051 1.479195 1.583941 1.290179 1.447531 1.388533 1.247342 1.393140 1.192543 1.232584 1.252890 1.300379 1.947711 1.387577 1.464491 1.875766 1.627996 1.487857 1.482021 1.662084 1.783280 2.199352 1.537005 1.576104 1.787259 1.859159 1.524966 2.329645 2.027517 2.275081 2.069905 1.913672 2.177365 2.577586 2.700066 2.621212 1.620683 2.083639 2.572713 2.703049 3.032521 2.354663 2.331593 2.054470 2.210235 2.370539 2.355838 2.462796 2.442065 2.527700 2.495162 2.648368 2.185994 2.360296 2.379057 2.833068 2.340239 2.441575 2.855925 2.633722 2.942740 2.640739 2.660243 2.803725 2.853131 3.156476 2.962254 2.960441 3.007466 3.001566 2.898906 2.985018 3.059741 2.930932 2.988753 2.678672 2.515171 2.803612 2.659933 2.786797 2.580492 2.762047 2.727464 2.589165 2.790204 2.751042 3.255773 3.107916 3.663583 3.612118 2.867387 4.201154 13.840508 13.862073 13.870417 13.879298 13.885034 13.889257 29.746433 29.801752 57.407750 57.399516 57.403259 57.410726 57.408133 57.405302 57.398080 57.393974 57.377518 57.395960 57.381442 80.072839 80.071962 80.069151 80.069129 495.217155 495.307130 1.436389061936D+03 PT4490.200S Tue Dec 5 20:48:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S N N N N 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 0.276799 0.192473 -0.420686 -0.030150 -0.569732 -0.299421 -0.339634 -0.653580 0.269363 0.024540 -0.206440 -0.653125 -0.361533 -0.345094 -0.215672 -0.227339 -0.137899 0.233570 0.232175 0.282581 0.285714 0.280702 0.276853 0.310412 0.236903 0.249279 0.226135 0.227091 0.306332 0.313220 0.236163 0.00000 -13.97451 -10.00133 -9.98605 -9.94408 -9.92703 -9.92570 -9.92425 -9.90940 -9.90239 -9.90220 -9.89963 -9.89830 -7.69937 -7.68772 -5.72283 -5.71736 -5.71107 -5.70854 -5.70584 -5.69703 -0.93662 -0.87721 -0.80712 -0.78996 -0.76876 -0.74642 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-0.00017 -0.01767 -0.00330 0.00087 -0.02833 -0.00001 0.02374 -0.00238 0.00011 -0.01924 -0.00107 -0.01164 -0.00040 -0.02038 0.00783 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22734 0.97795 1.00728 1.08379 0.83627 1.78863 1.79871 1.80816 0.21199 0.21089 0.20957 0.57944 0.70283 0.82177 0.30212 0.61923 0.85376 0.74105 1.22735 0.97775 1.00797 1.07934 0.83980 1.79263 1.80840 1.79451 0.21184 0.20974 0.21150 0.62470 0.82218 0.64899 0.44827 0.88902 0.51570 1.15913 0.83112 0.82575 0.73876 0.96651 1.02647 1.12971 0.09247 0.23973 0.40752 1.15977 0.83029 0.88194 0.77537 0.98607 0.98739 0.94525 0.08206 0.09511 0.28852 1.15908 0.83139 0.81929 0.71006 0.96409 1.16638 1.01641 0.19918 0.47956 0.25960 1.15971 0.83055 0.87529 0.75865 1.07951 0.94767 0.92011 0.36050 0.32243 0.06984 1.17428 0.81423 0.72325 0.60989 0.83882 0.89100 0.93564 0.03188 0.12659 0.15160 1.17438 0.81415 0.72579 0.77650 0.84880 0.84539 0.93034 0.08321 0.15340 0.27713 1.17433 0.81400 0.76102 0.29470 0.89903 0.84629 0.85012 -0.10712 0.02674 0.16229 1.17434 0.81396 0.76267 0.38875 0.84441 0.91357 0.84003 -0.01486 0.05905 0.19755 1.17439 0.81418 0.77211 0.47672 0.84702 0.86725 0.83905 -0.00252 0.17113 0.22652 1.17437 0.81415 0.72190 0.80057 0.75918 0.92225 0.94799 0.10777 0.19394 0.24066 1.17433 0.81417 0.74582 0.53164 0.89351 0.91151 0.82533 0.04879 0.17012 0.24240 1.17437 0.81409 0.75172 0.55047 0.91358 0.90253 0.80022 0.02789 0.17831 0.22759 1.17441 0.81419 0.75429 0.52358 0.92962 0.87666 0.79484 0.13801 0.00943 0.20108 1.17441 0.81418 0.75322 0.52189 0.91143 0.89608 0.79821 0.04179 0.10993 0.20852 1.17453 0.81449 0.77579 0.36883 0.83095 0.80076 0.87367 0.13340 0.19330 0.11007 0.50835 0.23440 0.51068 0.27012 0.50783 0.19950 0.50794 0.21002 0.50019 0.19545 0.50992 0.23346 0.48885 0.19787 0.51448 0.25349 0.51306 0.24236 0.51591 0.26129 0.51589 0.26061 0.49173 0.18875 0.48956 0.18122 0.50047 0.27106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S N N N N 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 0.219211 0.149238 -0.417168 -0.031763 -0.605052 -0.324260 -0.297165 -0.629074 0.278592 0.020523 -0.185846 -0.682779 -0.357624 -0.340775 -0.216112 -0.229673 -0.075794 0.257244 0.219203 0.292664 0.282039 0.304358 0.256614 0.313270 0.232030 0.244582 0.222804 0.223502 0.319524 0.329222 0.228463 0.00000 1.10857871e+00 -7.28743599e-01 7.88605228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8177 -1.8523 2.0044 3.9228 -68.7516 -111.9313 -113.2567 3.4192 7.7147 -3.9154 29.2283 -13.9515 -15.2768 3.4192 7.7147 -3.9154 152.9242 24.6404 30.4834 -96.9228 -13.2800 126.7877 -25.1451 10.7786 12.7458 33.4677 -8293.9897 -746.2587 -505.7315 -54.2830 918.0762 113.8434 14.4826 324.6102 66.0891 -2157.9642 -2037.4054 -206.7063 24.2846 81.7000 87.9454 0 -1441.6850722 4.958E-9 3.294E-5 21.7305043,-10.3725672,-11.3579371,2.5421276,5.7356776,-2.9109942 C01 [X(C11H14N4S2)] 1.1085787 -0.7287436 0.7886052 @ 0.000017944 0.000001549 0.000010127 0.000062932 -0.000035613 -0.000074794 0.000007002 0.000053120 0.000059839 -0.000006919 0.000019829 0.000008117 0.000003320 -0.000036871 0.000021686 0.000113337 -0.000040876 -0.000015242 -0.000010734 0.000028940 -0.000000001 -0.000012618 -0.000026564 -0.000002543 0.000007160 -0.000021421 -0.000043424 0.000013473 -0.000014635 0.000018028 -0.000016680 -0.000019766 -0.000043405 -0.000095631 -0.000027462 -0.000041272 0.000001948 -0.000007663 0.000008241 0.000007834 0.000007953 -0.000004172 -0.000008116 0.000000640 0.000000397 -0.000008252 0.000003713 -0.000005832 -0.000078233 0.000118770 0.000130969 0.000005608 -0.000012246 -0.000008300 -0.000004872 -0.000017498 0.000008862 0.000004732 0.000007929 -0.000009657 -0.000002587 -0.000009211 0.000001390 0.000064440 0.000028548 0.000012056 -0.000022580 -0.000008423 0.000018343 -0.000003592 -0.000016463 -0.000002933 -0.000001402 -0.000002367 0.000006832 0.000001439 -0.000001485 -0.000005813 -0.000002944 0.000001500 0.000001443 -0.000003635 -0.000001303 -0.000004791 -0.000001214 0.000007952 -0.000009258 -0.000003844 0.000013304 -0.000021770 -0.000027313 0.000006120 -0.000013121 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220467 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.27449999999982 0 1 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26552.inp" -scrdir="/scratch/" chk=000220467-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 000220467 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 32 14 14 14 14 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 31.9720718 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000056 0.090097 0.030955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.845056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.1877553918 214 488 214 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641198 0.000000 2.792275 8.309543 0.000000 2.810692 7.143923 2.288046 0.000000 7.277075 2.687301 9.956960 8.997270 0.000000 5.610686 2.747205 8.056295 6.959375 2.437735 0.000000 2.802973 2.850824 5.465192 4.513991 4.771719 3.402090 0.000000 1.903739 4.230127 4.166253 2.981506 6.132269 4.368992 1.537852 0.000000 3.983788 9.221749 1.407624 2.343874 10.945981 8.918509 6.434926 4.994153 0.000000 3.954306 8.559220 2.252998 1.417563 10.385140 8.291633 5.921948 4.394082 1.437802 0.000000 1.801903 7.004844 1.402691 1.340403 8.743042 6.827509 4.189408 2.805145 2.260735 2.185855 0.000000 4.206262 1.886865 6.682102 5.315224 4.126924 2.897326 1.539844 2.517895 7.475421 6.722425 5.320305 0.000000 5.322430 10.629585 2.579453 3.682162 12.328020 10.274751 7.837592 6.402261 1.408120 2.496067 3.653136 8.880880 0.000000 5.299688 9.474682 3.595691 2.562587 11.336651 9.181463 7.001266 5.466674 2.466339 1.412168 3.573045 7.596498 2.899176 0.000000 6.359310 11.354454 3.776831 4.217089 13.116389 10.980516 8.655565 7.151758 2.401831 2.817484 4.585894 9.532219 1.413677 2.474039 0.000000 6.349743 10.840184 4.164997 3.787961 12.669031 10.493526 8.295602 6.759353 2.790009 2.420341 4.554667 8.969991 2.475917 1.411978 1.424348 0.000000 6.080846 1.857416 8.707967 7.641514 1.391794 1.303066 3.539985 4.814406 9.640137 9.027640 7.455045 2.849868 11.026902 9.954713 11.773505 11.294035 0.000000 2.988878 3.004738 5.692957 4.998036 4.288888 2.835430 1.104771 2.181522 6.753083 6.367208 4.519264 2.158489 8.131255 7.504332 9.024531 8.753331 3.121754 0.000000 2.955683 3.029826 5.645041 4.953831 5.107851 4.198512 1.106141 2.184538 6.702057 6.318459 4.474889 2.181987 8.077945 7.455786 8.970568 8.701616 4.053291 1.790199 0.000000 2.459657 4.581288 4.284060 2.842981 6.200698 4.122529 2.208604 1.101115 4.941179 4.203229 2.935335 2.818203 6.321903 5.155329 6.960830 6.470865 4.832970 2.535916 3.116695 0.000000 2.455458 4.589060 4.242430 2.753637 6.792308 5.149270 2.215868 1.101620 4.880340 4.120986 2.882655 2.814719 6.262612 5.065025 6.889690 6.387534 5.476477 3.120088 2.570501 1.791364 0.000000 4.550668 2.423853 6.847074 5.320847 4.093518 2.379570 2.190324 2.788882 7.535105 6.688522 5.473663 1.102959 8.922289 7.462593 9.488301 8.847180 2.731024 2.494332 3.102060 2.639352 3.190441 0.000000 4.572897 2.418341 6.850173 5.306844 4.933119 3.904772 2.213446 2.818801 7.526639 6.670196 5.475705 1.103626 8.911612 7.434009 9.468612 8.819544 3.749372 3.100996 2.555253 3.225316 2.668343 1.813246 0.000000 3.011348 8.651975 1.018245 3.257725 10.184499 8.396130 5.808721 4.683086 2.176364 3.247085 2.164658 7.152681 2.981369 4.545558 4.335288 4.957650 9.006030 5.921394 5.876399 4.899228 4.876355 7.386095 7.397677 0.000000 5.735084 11.238608 2.950607 4.541113 12.861698 10.869330 8.403717 7.047076 2.197946 3.496778 4.242782 9.559107 1.095065 3.994210 2.189108 3.470342 11.603684 8.621854 8.568474 7.035139 6.986556 9.651272 9.645945 2.978510 0.000000 5.684467 9.234908 4.431820 2.876072 11.132071 8.975077 6.973718 5.477932 3.462314 2.180053 4.109033 7.349502 3.993371 1.094204 3.472535 2.194148 9.740512 7.543780 7.499095 5.083527 4.985461 7.138790 7.102791 5.426365 5.088412 0.000000 7.383505 12.446573 4.717004 5.311992 14.191411 12.044549 9.736205 8.238671 3.400526 3.912787 5.632589 10.627150 2.170465 3.455455 1.095571 2.180915 12.852683 10.087723 10.032604 8.046071 7.977022 10.579194 10.558995 5.145232 2.512540 4.365785 0.000000 7.370260 11.617599 5.258787 4.712994 13.462559 11.260260 9.172596 7.637977 3.885232 3.416461 5.589048 9.734060 3.455829 2.171371 2.178689 1.095487 12.077369 9.661662 9.610357 7.296281 7.209645 9.558512 9.525623 6.050391 4.359491 2.525556 2.493321 0.000000 7.852660 3.662468 10.470600 9.569696 1.017947 2.735876 5.505844 6.792106 11.459178 10.927925 9.298075 4.944453 12.818103 11.874759 13.611749 13.184292 2.097406 4.886666 5.917640 6.750633 7.531296 4.764277 5.810520 10.671720 13.330085 11.682109 14.673042 13.974456 0.000000 7.728821 2.721975 10.469624 9.525361 1.018678 3.328943 5.140910 6.588652 11.486981 10.932852 9.250171 4.453479 12.880529 11.898405 13.686646 13.242296 2.109206 4.786267 5.286815 6.792721 7.154433 4.616113 5.115532 10.677171 13.405013 11.689264 14.768041 14.042376 1.750011 0.000000 6.262415 3.693754 8.598117 7.594747 2.645362 1.036458 4.308512 5.174515 9.452112 8.870327 7.439050 3.920073 10.768341 9.744946 11.475568 11.016670 1.988225 3.599041 5.113110 4.808703 6.021940 3.320467 4.925556 8.900399 11.332669 9.556050 12.516366 11.773713 2.537817 3.649849 0.000000 C11H14N4S2 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 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,12,8,9,10,17,11,6,5,3,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,15.2/rA:31SSNN2NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s2s5s6;s7;s7;s8;s8;s12;s12;s3;s13;s14;s15;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2836004 0.1058389 0.1029051 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= 9591 NPrTT= 47368 LenC2= 7598 LenP2D= 23531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1441.29912406819 -1441.06828698207 0.230837086113 -1441.56957102133 -0.501284039254 -1441.56008037468 0.009490646647 -1441.63276013684 -0.072679762157 -1441.68291417295 -0.050154036114 -1441.68473270903 -0.001818536081 -1441.68488685295 -0.000154143919 -1441.68491127384 -0.000024420890 -1441.68491494641 -0.000003672571 -1441.68504014642 -0.000125200004 -1441.68504030201 -0.000000155600 -1441.68504022749 0.000000074529 -1441.68504047641 -0.000000248929 -1441.68504049445 -0.000000018033 -1441.68504049470 -0.000000000256 -1441.68504049476 -0.000000000056 -1441.68504049478 -0.000000000019 -1441.68504049 18 1.436389114784e+03 -5.951252314614e+03 1.794990403943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604976. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 5.14D+02 1.38D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.31D+02 2.15D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 8.74D-01 1.53D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 5.34D-04 2.33D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.15D-07 6.17D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.11D-11 2.91D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 1.10D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.094 -23.179 153.474 -7.590 -3.417 116.677 476.327 -51.717 327.125 -34.172 -7.887 211.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575.700S Tue Dec 5 20:55:21 2017 -88.09793 -88.08618 -14.05370 -14.02834 -13.98614 -13.97450 -10.00132 -9.98606 -9.94409 -9.92703 -9.92571 -9.92424 -9.90940 -9.90239 -9.90220 -9.89963 -9.89830 -7.69938 -7.68771 -5.72284 -5.71737 -5.71106 -5.70855 -5.70583 -5.69703 -0.93662 -0.87720 -0.80713 -0.78996 -0.76876 -0.74642 -0.71845 -0.67807 -0.67042 -0.64460 -0.59643 -0.56873 -0.55137 -0.54023 -0.52695 -0.52080 -0.49354 -0.48537 -0.47490 -0.45031 -0.42837 -0.41722 -0.39682 -0.39464 -0.38589 -0.38190 -0.37952 -0.36587 -0.34865 -0.33151 -0.33035 -0.32092 -0.31084 -0.30630 -0.29857 -0.29151 -0.28177 -0.27047 -0.23416 -0.22038 -0.21839 -0.21640 -0.20066 -0.19841 -0.18312 -0.04367 -0.02178 -0.01392 -0.00516 0.00532 0.01405 0.01723 0.03512 0.05979 0.07119 0.10287 0.10398 0.10937 0.11461 0.11774 0.12586 0.13386 0.13551 0.14408 0.15609 0.15646 0.17447 0.18587 0.19229 0.19238 0.20193 0.20854 0.21321 0.22642 0.23229 0.25032 0.26006 0.26472 0.27150 0.28220 0.29385 0.30013 0.30551 0.30866 0.31815 0.32339 0.33467 0.33529 0.33961 0.35159 0.35749 0.36329 0.37321 0.37663 0.37871 0.38296 0.38972 0.40585 0.40659 0.41631 0.42627 0.43055 0.43243 0.43571 0.43765 0.45298 0.46064 0.47276 0.48823 0.50027 0.50493 0.51618 0.53877 0.56239 0.56748 0.58739 0.59371 0.60062 0.60856 0.61026 0.61739 0.62632 0.63707 0.65006 0.65106 0.66862 0.69730 0.70411 0.72044 0.75151 0.78536 0.81779 0.82240 0.83132 0.84696 0.86773 0.88549 0.91742 0.91884 0.92440 0.94370 0.96025 0.97930 0.98713 1.00557 1.01622 1.02526 1.03503 1.07376 1.10209 1.12031 1.14237 1.14673 1.16361 1.17820 1.19621 1.26760 1.27248 1.31059 1.39457 1.42833 1.43630 1.45635 1.52139 5.12307 5.13176 5.13821 5.14874 5.22364 5.26272 7.42205 7.47974 22.32356 22.38090 22.46320 22.50699 22.54784 22.57861 22.59598 22.64137 22.66050 22.67286 22.77529 31.42950 31.48613 31.51579 31.57557 191.67033 191.74438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S N N N N 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 0.219247 0.149251 -0.417091 -0.031747 -0.605099 -0.324293 -0.297269 -0.629098 0.278460 0.020534 -0.185911 -0.682604 -0.357579 -0.340777 -0.216108 -0.229658 -0.075736 0.257253 0.219215 0.292676 0.282041 0.304317 0.256586 0.313271 0.232043 0.244585 0.222807 0.223485 0.319527 0.329216 0.228457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S N N N N C C C C C C C C C C C 0.219247 0.149251 -0.103819 -0.031747 0.043644 -0.095836 0.179198 -0.054381 0.278460 0.020534 -0.185911 -0.121701 -0.125536 -0.096193 0.006699 -0.006173 -0.075736 0.00000 1.08793867e+00 -9.65728785e-01 5.15681054e-01 3.01094256e+02 -2.31787497e+01 1.53474298e+02 -7.59049466e+00 -3.41653343e+00 1.16677036e+02 -3.5317 -0.0020 -0.0017 0.0008 2.5633 4.6327 10.7432 22.6741 27.6203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5176 22.6592 27.4667 39.5457 45.0024 85.4982 96.3292 115.9037 133.1195 187.8798 240.6493 246.1882 286.1801 299.4508 319.9064 341.3110 400.3011 405.1089 419.0341 426.5669 457.6174 487.4032 559.8230 560.7993 578.7536 584.9735 586.4265 612.9835 645.5068 650.9486 724.4565 732.4244 740.5089 749.7714 766.8698 794.4775 808.7601 854.5247 875.8154 930.7777 931.0755 972.6582 982.0625 1008.0489 1024.2000 1036.0063 1044.5428 1054.3958 1106.4048 1125.0022 1151.0115 1162.3051 1207.2382 1233.2342 1255.2322 1258.8867 1275.6598 1278.3912 1286.1587 1298.7363 1333.7940 1336.3840 1412.9743 1414.8416 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