Gaussian 09 GINC-KIMIK2069 CBGUSER 000146584 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.20039999999983 0 1 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31088.inp" -scrdir="/scratch/" chk=000146584.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146584 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 2 3 9 11 8 8 10 12 13 10 14 12 10 20 21 15 16 14 22 23 24 25 17 26 18 27 19 28 19 29 30 1.456 1.4565 1.7786 1.7459 1.265 1.2651 1.3578 1.3664 1.4458 1.3041 1.3724 1.3991 1.495 1.0955 1.0906 1.395 1.3949 1.3751 1.0885 1.0934 1.0933 1.0808 1.3949 1.0863 1.3949 1.0864 1.3948 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 10 10 12 10 4 4 5 1 1 1 10 10 20 6 6 7 1 1 15 6 6 8 6 6 6 22 22 23 7 7 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 9 11 9 11 11 12 13 13 14 5 12 12 10 20 21 20 21 21 7 9 9 15 16 16 8 14 14 22 23 24 23 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 119.7419 107.8945 107.9451 106.9271 108.9081 104.3811 106.8037 126.6927 126.5035 104.1208 120.3725 119.819 119.8085 107.8231 107.1429 109.984 109.5339 114.3416 107.7884 113.0752 121.5612 125.3636 120.0023 120.002 119.9957 123.7505 104.8372 131.4123 112.0468 108.7666 108.7149 107.6902 107.8544 111.802 111.1632 120.9117 127.9251 120.0064 121.2188 118.7735 119.9981 121.2505 118.7496 119.9907 120.0141 119.9951 119.9975 120.0191 119.9834 120.0116 119.9951 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 11 11 11 2 2 3 3 9 9 12 12 13 13 10 10 13 13 10 10 10 12 12 12 14 14 10 10 4 4 5 5 1 1 20 20 21 21 1 1 16 16 1 1 15 15 6 6 8 8 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 10 10 14 14 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 20 21 10 20 21 10 20 21 15 16 15 16 15 16 7 9 7 9 8 14 8 14 22 23 24 22 23 24 6 9 12 25 6 14 6 14 6 7 6 7 6 7 17 26 17 26 18 27 18 27 7 25 7 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 63.8135 -178.3647 -61.4693 -66.2165 51.6054 168.5007 178.4607 -63.7174 53.178 -155.3904 24.6207 -23.9274 156.0837 89.9979 -89.991 -0.0121 -179.9257 179.884 -0.0297 179.9397 -0.0146 0.0433 -179.9109 0.7238 119.6612 -118.3835 -179.3999 -60.4625 61.4927 0.033 179.9428 -0.0424 -179.9976 -179.936 0.0051 0.0358 179.9768 -90.0961 90.0013 153.6345 -26.2681 32.5509 -147.3517 -179.9728 -0.3922 0.0161 179.5967 179.9774 0.4579 -0.0116 -179.531 0.0357 179.987 -179.9136 0.0377 -0.0183 179.8881 -179.6091 0.2974 0.0092 -179.8807 179.5406 -0.3493 0.0159 179.947 -179.8905 0.0405 -0.0113 -179.9424 179.8786 -0.0525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8512 LenP2D= 27365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00186 0.00768 0.01256 0.01447 0.01736 0.01757 0.01930 0.02090 0.02152 0.02156 0.02158 0.02158 0.02159 0.02172 0.02183 0.02207 0.02325 0.03610 0.03992 0.04768 0.05426 0.07652 0.07712 0.07915 0.08673 0.08817 0.10013 0.11753 0.12193 0.12968 0.15718 0.15970 0.15977 0.16001 0.16002 0.16026 0.16097 0.16204 0.16973 0.17575 0.19171 0.21622 0.22003 0.22115 0.23450 0.24009 0.24127 0.25024 0.25070 0.25381 0.25906 0.26948 0.29243 0.33214 0.34162 0.34371 0.34544 0.34760 0.35209 0.35239 0.35257 0.35274 0.35278 0.35819 0.36106 0.37220 0.39449 0.42095 0.42513 0.45504 0.46051 0.46346 0.46515 0.46660 0.48858 0.49762 0.52493 0.55238 0.59942 0.64140 0.77008 0.77924 0.83835 RFO step: Lambda=-9.81547996D-08. 1 2 3 0.00142935 0.00000133 0.00000000 0.00000119 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.09287 3.09599 3.88261 3.57530 2.44678 2.45615 2.63680 2.64822 2.79490 2.59775 2.59933 2.71124 2.75647 2.07389 2.07703 2.65387 2.65384 2.66440 2.07712 2.07796 2.07774 2.05283 2.67285 2.06786 2.67293 2.06960 2.67445 2.06864 2.67444 2.06890 2.06977 2.12742 1.83716 1.88455 1.84791 1.89134 1.85863 1.84173 2.20785 2.23199 1.84672 2.16924 2.03714 2.07680 1.91717 1.79979 1.73004 1.95145 2.05924 1.97310 1.94836 2.18748 2.14674 2.06581 2.04639 2.17067 2.18750 1.87239 2.22328 1.89905 1.91735 1.92364 1.89013 1.92801 1.90534 1.91554 2.14722 2.22040 2.04696 2.11138 2.12467 2.04811 2.10184 2.13287 2.09778 2.08680 2.09860 2.09659 2.08814 2.09844 2.10618 2.08859 2.08838 2.69140 -1.50924 0.52231 0.41701 2.49955 -1.75208 -1.59368 0.48886 2.52041 -2.86145 0.25453 -0.52505 2.59093 1.45609 -1.71112 0.00765 3.11241 -3.07658 0.02818 3.13246 -0.00306 -0.06756 3.08010 -0.09013 1.97631 -2.20669 3.12151 -1.09523 1.00495 -0.00910 -3.11487 0.00691 -3.12774 3.12987 -0.01901 -0.01495 3.11935 -1.37313 1.72764 2.92296 -0.25945 0.59038 -2.59204 3.12583 0.00426 0.01183 -3.10974 -3.12385 -0.01076 -0.00957 3.10353 -0.00240 3.13189 -3.13776 -0.00348 -0.00353 3.14038 3.11788 -0.02140 -0.00099 3.13496 -3.11354 0.02241 -0.00635 -3.13886 3.13291 0.00040 0.00869 3.14120 -3.12723 0.00528 -0.00009 0.00019 -0.00008 -0.00007 0.00001 0.00000 -0.00002 0.00004 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00034 -0.00024 0.00000 -0.00001 -0.00011 0.00012 0.00001 -0.00007 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00013 -0.00040 -0.00010 0.00020 0.00011 0.00004 -0.00004 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00016 0.00000 0.00012 -0.00024 0.00005 -0.00003 0.00005 0.00006 -0.00010 0.00015 -0.00002 -0.00012 -0.00011 0.00000 0.00010 -0.00008 0.00009 -0.00001 -0.00005 0.00017 -0.00011 -0.00004 0.00004 0.00000 0.00006 -0.00005 -0.00002 0.00009 0.00008 -0.00018 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00005 0.00052 0.00031 0.00032 0.00048 0.00027 0.00029 0.00024 0.00004 0.00005 0.00070 0.00094 0.00088 0.00112 0.00119 0.00143 -0.00006 0.00034 -0.00013 0.00027 -0.00008 -0.00003 0.00000 0.00004 0.00254 0.00248 0.00239 0.00246 0.00240 0.00230 0.00013 -0.00027 -0.00015 -0.00003 -0.00078 -0.00083 -0.00087 -0.00093 0.00004 0.00049 0.00008 0.00053 0.00033 0.00079 0.00016 0.00040 -0.00010 0.00014 -0.00019 -0.00028 0.00007 -0.00003 0.00011 -0.00001 0.00016 0.00004 0.00007 0.00005 -0.00017 -0.00020 0.00000 -0.00004 0.00009 0.00004 -0.00002 -0.00012 0.00001 -0.00010 -0.00002 0.00008 0.00002 0.00012 -0.00013 0.00022 -0.00053 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00015 0.00004 -0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00008 0.00001 -0.00010 -0.00002 0.00003 0.00001 -0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00013 -0.00003 0.00003 -0.00002 -0.00006 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00006 -0.00007 0.00008 -0.00010 0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00013 0.00015 0.00012 0.00010 0.00012 0.00009 0.00022 0.00024 0.00021 -0.00012 -0.00025 -0.00012 -0.00025 -0.00017 -0.00030 -0.00022 -0.00020 0.00002 0.00004 -0.00001 0.00019 -0.00025 -0.00005 0.00016 0.00003 0.00001 0.00045 0.00032 0.00030 0.00015 0.00014 -0.00003 -0.00007 -0.00048 -0.00072 -0.00049 -0.00074 0.00001 0.00003 -0.00002 -0.00001 0.00011 0.00013 0.00006 -0.00015 0.00019 -0.00002 -0.00001 0.00005 -0.00014 -0.00008 -0.00011 -0.00006 0.00010 0.00015 -0.00009 -0.00008 0.00012 0.00014 -0.00001 0.00004 -0.00007 -0.00003 -0.00005 0.00010 -0.00006 0.00009 0.00010 -0.00005 0.00005 -0.00010 -0.00016 0.00030 -0.00086 -0.00026 0.00000 -0.00001 -0.00013 0.00014 0.00004 -0.00007 0.00005 -0.00004 0.00016 0.00002 -0.00002 0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00014 -0.00038 -0.00002 0.00021 0.00001 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00029 -0.00002 0.00015 -0.00026 -0.00001 -0.00006 0.00006 0.00007 -0.00012 0.00015 -0.00004 -0.00010 -0.00012 -0.00004 0.00015 -0.00002 0.00002 0.00007 -0.00015 0.00022 -0.00014 0.00000 0.00001 -0.00001 0.00007 -0.00008 0.00001 0.00006 0.00009 -0.00015 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00065 0.00046 0.00044 0.00058 0.00040 0.00038 0.00046 0.00028 0.00026 0.00058 0.00069 0.00076 0.00087 0.00102 0.00113 -0.00028 0.00014 -0.00011 0.00031 -0.00008 0.00016 -0.00025 -0.00001 0.00270 0.00252 0.00239 0.00291 0.00272 0.00260 0.00028 -0.00013 -0.00017 -0.00010 -0.00126 -0.00156 -0.00137 -0.00166 0.00005 0.00052 0.00006 0.00053 0.00045 0.00091 0.00022 0.00025 0.00009 0.00012 -0.00020 -0.00023 -0.00008 -0.00010 0.00001 -0.00007 0.00026 0.00018 -0.00002 -0.00003 -0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00007 0.00003 0.00007 0.00003 3.09271 3.09629 3.88174 3.57504 2.44678 2.45614 2.63667 2.64836 2.79494 2.59767 2.59938 2.71120 2.75663 2.07390 2.07702 2.65390 2.65383 2.66434 2.07710 2.07795 2.07777 2.05283 2.67281 2.06787 2.67294 2.06961 2.67447 2.06864 2.67442 2.06889 2.06976 2.12756 1.83677 1.88453 1.84812 1.89135 1.85866 1.84172 2.20789 2.23196 1.84671 2.16926 2.03714 2.07677 1.91746 1.79977 1.73018 1.95119 2.05923 1.97305 1.94841 2.18755 2.14662 2.06596 2.04635 2.17057 2.18738 1.87235 2.22343 1.89904 1.91737 1.92372 1.88998 1.92824 1.90520 1.91555 2.14723 2.22039 2.04703 2.11130 2.12468 2.04817 2.10193 2.13272 2.09779 2.08678 2.09861 2.09660 2.08810 2.09847 2.10614 2.08857 2.08844 2.69205 -1.50878 0.52275 0.41759 2.49995 -1.75170 -1.59322 0.48914 2.52067 -2.86087 0.25522 -0.52429 2.59180 1.45711 -1.70998 0.00737 3.11255 -3.07669 0.02849 3.13238 -0.00290 -0.06781 3.08009 -0.08743 1.97883 -2.20429 3.12441 -1.09251 1.00755 -0.00881 -3.11500 0.00674 -3.12784 3.12861 -0.02057 -0.01632 3.11769 -1.37308 1.72816 2.92302 -0.25892 0.59082 -2.59112 3.12604 0.00451 0.01192 -3.10962 -3.12406 -0.01099 -0.00965 3.10342 -0.00239 3.13182 -3.13750 -0.00329 -0.00355 3.14036 3.11782 -0.02146 -0.00100 3.13496 -3.11353 0.02243 -0.00641 -3.13888 3.13285 0.00039 0.00877 3.14123 -3.12715 0.00531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000020 0.006888 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586620e-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 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 2 3 9 11 8 8 10 12 13 10 14 12 10 20 21 15 16 14 22 23 24 25 17 26 18 27 19 28 19 29 30 1.6367 1.6383 2.0546 1.892 1.2948 1.2997 1.3953 1.4014 1.479 1.3747 1.3755 1.4347 1.4587 1.0975 1.0991 1.4044 1.4044 1.4099 1.0992 1.0996 1.0995 1.0863 1.4144 1.0943 1.4145 1.0952 1.4153 1.0947 1.4153 1.0948 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 9 10 10 12 10 4 4 5 1 1 1 10 10 20 6 6 7 1 1 15 6 6 8 6 6 6 22 22 23 7 7 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 9 11 9 11 11 12 13 13 14 5 12 12 10 20 21 20 21 21 7 9 9 15 16 16 8 14 14 22 23 24 23 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 121.892 105.2614 107.9769 105.8776 108.366 106.4919 105.5232 126.5005 127.8838 105.8092 124.2883 116.7194 118.992 109.846 103.1207 99.1237 111.8096 117.9857 113.0505 111.6326 125.3332 122.9991 118.3623 117.2497 124.3703 125.3344 107.2801 127.3845 108.8078 109.8562 110.2167 108.2967 110.4671 109.1682 109.7526 123.0266 127.2195 117.2822 120.9731 121.7345 117.348 120.4268 122.2042 120.1939 119.5649 120.241 120.1259 119.6416 120.2317 120.6755 119.6674 119.6551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 3 3 3 11 11 11 2 2 3 3 9 9 12 12 13 13 10 10 13 13 10 10 10 12 12 12 14 14 10 10 4 4 5 5 1 1 20 20 21 21 1 1 16 16 1 1 15 15 6 6 8 8 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 10 10 14 14 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 20 21 10 20 21 10 20 21 15 16 15 16 15 16 7 9 7 9 8 14 8 14 22 23 24 22 23 24 6 9 12 25 6 14 6 14 6 7 6 7 6 7 17 26 17 26 18 27 18 27 7 25 7 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 154.2059 -86.4733 29.926 23.8931 143.2139 -100.3869 -91.3112 28.0095 144.4088 -163.9488 14.5836 -30.0831 148.4493 83.4279 -98.0397 0.4382 178.3282 -176.2752 1.6148 179.4768 -0.1756 -3.8706 176.477 -5.1642 113.2344 -126.4339 178.8491 -62.7522 57.5795 -0.5213 -178.4689 0.3962 -179.2063 179.3284 -1.0893 -0.8565 178.7258 -78.6747 98.9865 167.4734 -14.8654 33.8261 -148.5127 179.0968 0.244 0.6775 -178.1752 -178.9837 -0.6165 -0.5483 177.8189 -0.1375 179.444 -179.7806 -0.1991 -0.2023 179.9306 178.6412 -1.2259 -0.0569 179.6201 -178.393 1.284 -0.3639 -179.8435 179.5023 0.0227 0.4982 179.9778 -179.1769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.20039999999983 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456028 0.000000 1.456491 2.519029 0.000000 6.676740 6.312851 6.850758 0.000000 5.949175 5.279328 6.566414 2.195303 0.000000 3.431473 3.263145 4.070645 3.571860 2.787377 0.000000 3.435884 4.019748 3.301559 4.259832 4.537350 2.220823 0.000000 5.666509 5.238218 6.038688 1.265050 1.265132 2.438983 3.639007 0.000000 1.778646 2.622039 2.606429 5.924590 5.244075 2.490648 2.488398 4.893154 0.000000 2.650707 3.067038 3.073228 4.480399 4.101525 1.357771 1.304059 3.535410 1.494967 0.000000 1.745924 2.595138 2.611070 8.316452 7.399983 4.893424 4.932707 7.244442 2.784673 4.101965 0.000000 4.484178 4.321047 4.790195 2.306070 2.306017 1.366400 2.266490 1.399073 3.618527 2.187070 6.075677 0.000000 3.746492 3.170207 4.763749 4.266702 2.690992 1.445820 3.610166 3.003771 3.006343 2.505978 4.921149 2.511546 0.000000 4.447914 4.665103 4.371723 2.938453 3.627922 2.172586 1.372417 2.528504 3.574008 2.111246 6.059859 1.375069 3.585558 0.000000 2.725781 3.845126 2.968959 9.258446 8.550566 5.907804 5.483636 8.261943 3.571019 4.898712 1.394972 6.997378 6.131060 6.745598 0.000000 2.725754 2.949506 3.860161 8.864439 7.629473 5.388914 5.910025 7.701244 3.570925 4.879742 1.394945 6.679785 5.030664 6.913840 2.416087 0.000000 4.024022 4.979992 4.346805 10.568165 9.742247 7.138029 6.812000 9.532157 4.769226 6.176765 2.416192 8.289508 7.214590 8.084609 1.394916 2.789947 0.000000 4.023914 4.325973 4.998000 10.224721 8.944688 6.714850 7.159679 9.050463 4.769113 6.161693 2.416046 8.023192 6.306147 8.225476 2.789747 1.394891 2.416093 0.000000 4.535654 5.173294 5.193783 11.004381 9.917497 7.486205 7.549627 9.883584 5.266925 6.718287 2.789731 8.741737 7.289554 8.742791 2.415834 2.416017 1.394780 1.394921 0.000000 2.347818 3.523116 2.757573 6.556354 6.112679 3.340586 2.659161 5.630501 1.095463 2.128411 2.969055 4.286304 4.010710 3.938163 3.321269 3.945303 4.471533 4.952666 5.171336 0.000000 2.383012 2.892609 3.524710 6.264597 5.252274 2.727197 3.344157 5.131662 1.090564 2.183631 2.918071 4.012120 2.746028 4.252213 3.846321 3.290731 4.835844 4.406792 5.069261 1.766159 0.000000 3.223024 2.709540 4.464031 5.323115 3.766553 2.111105 3.939692 4.066950 2.572234 2.666938 4.096207 3.399210 1.088518 4.257108 5.346368 4.050623 6.325798 5.276283 6.296211 3.590071 2.035665 0.000000 4.037222 3.100821 4.996344 4.217408 2.474225 2.074362 4.184922 3.001287 3.737498 3.190422 5.274868 2.823326 1.093365 3.992552 6.559285 5.306626 7.652398 6.610186 7.674142 4.801081 3.588592 1.761710 0.000000 4.723517 4.229963 5.748447 4.229548 2.492903 2.073682 4.179314 3.014202 3.724059 3.182887 5.779097 2.828828 1.093328 3.993153 6.953911 5.798593 7.971151 6.986109 7.985137 4.610934 3.292532 1.763521 1.810734 0.000000 5.353225 5.614784 5.059929 2.913220 4.204477 3.229883 2.139072 2.971324 4.551494 3.138170 6.973445 2.210386 4.611245 1.080792 7.554698 7.903741 8.908148 9.205987 9.653549 4.780041 5.282075 5.328777 4.944361 4.946142 0.000000 2.890462 4.200742 2.618130 9.109312 8.660025 5.948140 5.120306 8.215615 3.632212 4.790562 2.167257 6.888669 6.418294 6.429362 1.086345 3.408602 2.141207 3.875899 3.391890 3.172468 4.161285 5.769127 6.874228 7.255636 7.125792 0.000000 2.891003 2.601689 4.212306 8.379481 6.953311 4.989993 5.908275 7.175966 3.632075 4.755983 2.167579 6.299943 4.385393 6.741656 3.408826 1.086364 3.876104 2.140942 3.391908 4.262940 3.197462 3.392484 4.547278 5.128042 7.773697 4.320691 0.000000 4.879998 5.939707 4.966108 11.348085 10.649083 7.980317 7.421287 10.360956 5.553433 6.923848 3.400430 9.071983 8.164845 8.740806 2.154250 3.875969 1.086023 3.400194 2.153926 5.091378 5.698759 7.308202 8.637117 8.909854 9.493888 2.461102 4.962105 0.000000 4.879996 4.945517 5.957046 10.774172 9.322049 7.298081 7.982265 9.562097 5.553355 6.900051 3.400344 8.635830 6.694962 8.971645 3.875765 2.154277 3.400089 1.086020 2.153926 5.829812 5.042224 5.635255 6.940216 7.292783 9.986580 4.961897 2.460773 4.296822 0.000000 5.621723 6.226598 6.247694 12.063139 10.933173 8.529043 8.597646 10.931070 6.302946 7.769306 3.875799 9.798090 8.282610 9.803220 3.400052 3.400184 2.153963 2.154071 1.086069 6.158503 6.049076 7.262823 8.671479 8.932347 10.711906 4.285440 4.285321 2.480666 2.480583 0.000000 1.0952382 0.1649220 0.1526643 -14.22827 -14.10244 -14.02060 -10.00576 -10.00351 -9.96586 -9.95898 -9.95600 -9.95328 -9.94871 -9.94739 -9.94231 -9.94147 -9.94083 -7.93152 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22758 0.97469 1.00656 1.14875 0.42065 1.80020 1.80049 1.79986 0.20832 0.20682 0.20855 0.75404 0.76365 0.74473 0.51683 0.18112 0.41231 1.13251 0.85910 0.95161 1.03332 1.21135 1.04988 1.15392 0.43824 0.33432 0.41471 1.13255 0.85903 0.95756 1.03181 1.24018 0.98027 1.18249 0.45658 0.28423 0.42389 1.13271 0.85884 0.98873 0.92618 0.98482 1.27316 1.04830 0.23869 0.38260 0.35801 1.13268 0.85889 0.98437 0.92774 1.36545 0.88487 1.07001 0.43169 0.16918 0.38127 1.15914 0.83096 0.83974 0.65683 0.99473 1.01588 1.11235 0.06901 0.07902 0.37640 1.15977 0.83025 0.89566 0.73788 0.95455 1.11308 0.87085 -0.03439 0.19920 0.25898 1.15951 0.83057 0.89563 0.57436 1.00093 0.97732 0.99647 0.14835 0.07526 0.29687 1.17409 0.81400 0.71509 0.78407 0.88721 0.98942 0.88297 0.12739 0.35476 0.10696 1.17423 0.81407 0.77060 0.24976 0.89173 0.85143 0.86887 -0.11595 0.04759 0.18251 1.17422 0.81387 0.74597 0.52845 0.86626 0.95284 0.85682 -0.07860 -0.01420 0.22167 1.17412 0.81418 0.76530 0.16921 0.79655 0.92040 0.93778 -0.07768 -0.03667 0.19813 1.17417 0.81433 0.74026 0.69376 0.97587 0.75701 0.98976 0.17978 0.06737 0.22931 1.17431 0.81409 0.76669 0.50929 0.88942 0.93732 0.80057 0.13619 0.17536 0.19598 1.17436 0.81402 0.75607 0.52776 0.91137 0.96038 0.75501 -0.00990 0.18659 0.18899 1.17436 0.81402 0.75552 0.52413 0.93178 0.93558 0.76010 0.07604 0.09681 0.19915 1.17438 0.81412 0.75813 0.51158 0.91819 0.94176 0.76488 0.04762 0.05065 0.22014 1.17438 0.81412 0.75796 0.51069 0.90771 0.95250 0.76491 -0.02095 0.12633 0.21562 1.17441 0.81411 0.76108 0.52371 0.94114 0.92420 0.75018 0.14487 -0.03159 0.21975 0.49989 0.17366 0.50634 0.20494 0.51741 0.25032 0.50796 0.20622 0.51194 0.23702 0.51167 0.19346 0.51247 0.19825 0.51361 0.20525 0.51773 0.23255 0.51795 0.23373 0.51843 0.23321 7.6456 2.2995 5.3180 9.5929 -119.0700 -119.5801 -122.7380 6.8631 2.9651 0.4061 1.3927 0.8826 -2.2753 6.8631 2.9651 0.4061 290.8215 22.2242 16.2578 20.2169 -34.5804 41.0289 -31.5709 4.1330 13.7791 -8.1298 -7675.2556 -1012.8132 -395.2839 233.2897 55.7511 72.4676 -9.9999 5.4937 -7.5944 -1320.8825 -1331.5188 -249.5401 8.8803 21.9531 -11.7338 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 0 270.20039999999983 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636678 0.000000 1.638325 2.862885 0.000000 6.854795 8.236259 5.981394 0.000000 6.143493 7.229561 5.165111 2.293880 0.000000 3.598164 4.755902 3.192093 3.644546 2.875236 0.000000 3.768058 5.170415 3.898049 4.208324 4.614504 2.291488 0.000000 5.868940 7.147257 5.006152 1.294779 1.299736 2.519514 3.669763 0.000000 2.054587 2.944542 2.957573 5.963163 5.397503 2.535514 2.490291 4.986983 0.000000 2.895499 4.142542 3.065969 4.525271 4.213775 1.395335 1.374668 3.620538 1.458662 0.000000 1.891965 2.858258 2.866523 7.625355 7.411570 4.854435 4.124125 6.874416 3.163520 3.849195 0.000000 4.674593 6.006300 4.077579 2.324946 2.356993 1.401379 2.278332 1.434727 3.644764 2.226535 5.602829 0.000000 3.795928 4.569214 3.232292 4.423935 2.834149 1.478997 3.717142 3.140340 3.118856 2.566999 5.430823 2.587808 0.000000 4.733420 6.189440 4.422287 2.873255 3.691204 2.263983 1.375504 2.550057 3.599475 2.193627 5.209216 1.409939 3.708961 0.000000 2.841861 4.127707 3.174433 7.110950 7.254332 4.957258 3.915238 6.560089 3.837373 4.032605 1.404366 5.368883 5.761222 4.793659 0.000000 2.825744 3.076123 4.073659 8.955253 8.705486 6.042743 5.225088 8.187722 3.981360 4.943002 1.404351 6.872454 6.541134 6.424365 2.484197 0.000000 4.153104 5.248046 4.555178 8.113352 8.502024 6.261922 4.916136 7.710660 5.063255 5.267176 2.407027 6.537797 7.149288 5.772746 1.414410 2.847223 0.000000 4.142719 4.477004 5.215604 9.756191 9.758518 7.144842 6.003573 9.123446 5.173646 5.987539 2.407895 7.809208 7.786063 7.173399 2.848643 1.414456 2.459591 0.000000 4.661797 5.385378 5.406959 9.378129 9.664575 7.233114 5.866368 8.909674 5.618872 6.117901 2.770021 7.659922 8.043216 6.886847 2.452954 2.452151 1.415256 1.415251 0.000000 2.539572 3.302341 3.727788 6.583543 6.295189 3.427129 2.633475 5.738208 1.097453 2.126401 3.013285 4.329981 4.180635 3.947120 3.711285 3.575836 4.724908 4.622349 5.103723 0.000000 2.479023 2.788301 3.382948 6.446385 5.534424 2.852769 3.405145 5.351924 1.099119 2.200091 3.914228 4.142608 2.954987 4.366705 4.775789 4.552546 6.018134 5.845640 6.466119 1.832225 0.000000 3.232004 3.689375 3.033895 5.460738 3.927328 2.108035 4.002564 4.193833 2.654641 2.666363 5.020905 3.444443 1.099166 4.339607 5.609520 5.973469 7.005911 7.298388 7.737242 3.728622 2.196011 0.000000 3.944812 4.763037 2.946710 4.452585 2.729773 2.121641 4.267655 3.210785 3.798875 3.230892 5.545381 2.933603 1.099608 4.119013 5.764372 6.729624 7.156501 7.947394 8.127011 4.875413 3.743576 1.782187 0.000000 4.835942 5.484412 4.326820 4.374686 2.528843 2.126082 4.344048 3.107438 3.919508 3.305689 6.477926 2.908580 1.099495 4.148750 6.806666 7.552889 8.178967 8.804470 9.073874 4.922728 3.607681 1.806163 1.792196 0.000000 5.665882 7.169957 5.322117 2.775476 4.224643 3.319731 2.168150 2.950964 4.588408 3.236268 5.901326 2.240732 4.729765 1.086312 5.284811 7.096639 6.069341 7.685786 7.229470 4.794486 5.401196 5.413165 5.068815 5.090186 0.000000 2.956954 4.467045 2.762111 6.146982 6.360443 4.316673 3.427731 5.645817 3.785895 3.607746 2.179768 4.557678 5.174558 4.053486 1.094265 3.466604 2.196849 3.942452 3.455162 3.891804 4.755532 5.213445 5.080882 6.201706 4.519854 0.000000 2.920003 2.572155 4.355195 9.466531 8.995038 6.282927 5.718153 8.592841 4.032294 5.223171 2.174733 7.276500 6.593840 6.959866 3.463483 1.095187 3.941648 2.202558 3.458413 3.659843 4.348095 5.870410 6.842753 7.557492 7.726800 4.350757 0.000000 5.015783 6.231686 5.167402 8.045397 8.681297 6.681774 5.229596 7.807614 5.811259 5.779308 3.404733 6.739699 7.662487 5.887875 2.174116 3.941881 1.094675 3.450612 2.182151 5.509771 6.822864 7.656790 7.608545 8.665909 6.003206 2.530270 5.036261 0.000000 5.000726 5.055522 6.173942 10.803866 10.770259 8.100700 6.957033 10.152976 5.982799 6.912124 3.405998 8.816969 8.692678 8.172989 3.943407 2.175100 3.450657 1.094814 2.182162 5.356247 6.553785 8.126784 8.890374 9.691372 8.685264 5.037155 2.539796 4.353741 0.000000 5.757042 6.439955 6.463545 10.196517 10.623102 8.241501 6.747887 9.814251 6.658443 7.113812 3.865294 8.584746 9.101966 7.725889 3.442278 3.441640 2.176477 2.176339 1.095273 6.082363 7.518092 8.820569 9.178095 10.125885 7.962301 4.360315 4.365120 2.508705 2.508416 0.000000 0.6986753 0.1872003 0.1628423 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8570 LenP2D= 27366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.10D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1286.75547870762 -1286.96138740186 -0.205908694242 -1287.13051605744 -0.169128655581 -1285.19886596100 1.931650096443 -1287.26761022139 -2.068744260387 -1287.40270436049 -0.135094139100 -1287.42696795772 -0.024263597234 -1287.45463609439 -0.027668136671 -1287.45924017106 -0.004604076665 -1287.45952487164 -0.000284700582 -1287.45954870762 -0.000023835980 -1287.45955044154 -0.000001733925 -1287.45941955293 0.000130888617 -1287.45941959189 -0.000000038960 -1287.45941959297 -0.000000001081 -1287.45941960249 -0.000000009519 -1287.45941988060 -0.000000278115 -1287.45941988802 -0.000000007424 -1287.45941988852 -0.000000000495 -1287.45941988854 -0.000000000022 -1287.45941988858 -0.000000000038 -1287.45941989 21 1.285028721784e+03 -6.203338926431e+03 2.040696908020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00800285e+00 9.04689459e-01 2.09227839e+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 16 8 8 8 8 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 0.055592588 0.008329189 0.086812759 -0.066241565 0.143914669 -0.089711453 -0.008017970 -0.160586133 -0.069657042 -0.025798477 -0.032714711 -0.004624500 0.010901323 0.045199245 0.001787712 0.013000017 0.030361370 0.002016487 -0.021165697 -0.047014167 -0.000976334 -0.011697054 -0.002960982 -0.002735789 -0.031838965 -0.011640106 0.047792821 0.051575054 0.037295002 0.016474238 0.048547404 0.009670874 0.017687919 -0.000866206 -0.003751609 -0.000090164 0.001298151 0.014806929 0.000845905 -0.020391707 -0.042397090 -0.003771615 -0.004000933 -0.015105269 0.000682974 -0.008632169 0.012585208 -0.000614754 0.006207738 -0.006462486 0.001374045 0.003385045 0.008471558 0.000537379 0.011365177 0.002303873 0.002872566 0.000080550 -0.004359229 -0.000195882 0.000202010 0.005919191 0.000740059 0.007406983 -0.003782315 -0.001110891 -0.001484701 0.006802597 0.000175647 -0.004648073 0.007168628 -0.000769852 -0.004287519 -0.001796329 -0.000983759 -0.004897233 -0.005375416 -0.003071309 -0.006070546 0.002963866 -0.003937563 0.003146073 -0.004912143 0.000818984 0.001245397 0.005820842 0.000110345 0.006085304 0.001244945 0.001521065 0.160586133 0.032770440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1287.55522890891 -1287.55524549426 -0.000016585347 -1287.55524486258 0.000000631673 -1287.55524556131 -0.000000698726 -1287.55524558668 -0.000000025371 -1287.55524560131 -0.000000014636 -1287.55524560734 -0.000000006023 -1287.55524560760 -0.000000000264 -1287.55524560763 -0.000000000025 -1287.55524560759 0.000000000035 -1287.55524561 10 1.282550842703e+03 -6.115375589955e+03 1.998816081638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.294873 -18.808845 -18.808174 -18.775185 -18.775086 -14.227889 -14.114548 -14.034049 -10.017161 -10.012822 -9.977756 -9.973993 -9.968888 -9.961225 -9.948798 -9.948376 -9.943333 -9.942791 -9.942370 -7.887465 -5.907606 -5.905480 -5.904057 -1.119931 -0.991023 -0.973671 -0.962435 -0.886421 -0.861896 -0.818690 -0.787147 -0.740645 -0.723375 -0.714666 -0.690270 -0.656548 -0.628442 -0.585163 -0.583277 -0.560706 -0.540526 -0.512035 -0.502868 -0.491854 -0.481978 -0.461064 -0.457352 -0.448379 -0.443792 -0.434418 -0.431134 -0.425568 -0.420233 -0.412966 -0.403989 -0.396264 -0.391040 -0.383436 -0.362527 -0.351480 -0.341173 -0.287384 -0.278161 -0.274950 -0.271428 -0.267248 -0.263449 -0.258859 -0.257046 -0.251065 -0.249125 -0.246862 -0.234819 -0.150405 -0.109478 -0.091402 -0.073955 -0.048460 -0.025817 -0.017278 -0.010906 0.007856 0.047839 0.053491 0.063221 0.066816 0.084947 0.090410 0.102716 0.107413 0.108361 0.116748 0.119266 0.123170 0.131878 0.138401 0.148759 0.159134 0.164968 0.175122 0.189786 0.193282 0.199426 0.221411 0.228989 0.241775 0.247092 0.249344 0.257423 0.263101 0.268114 0.272042 0.294069 0.296697 0.304754 0.307942 0.310160 0.323716 0.329585 0.330696 0.340019 0.344506 0.351070 0.358720 0.362460 0.367305 0.377580 0.386922 0.392843 0.396067 0.412428 0.421963 0.431035 0.446114 0.453725 0.461845 0.478689 0.492705 0.501483 0.523930 0.527384 0.548605 0.557495 0.566663 0.570441 0.581097 0.587587 0.597206 0.606581 0.614220 0.635313 0.644505 0.661231 0.677096 0.682131 0.696604 0.712339 0.726436 0.737275 0.768486 0.776443 0.783693 0.797916 0.802091 0.819981 0.858640 0.859983 0.882141 0.894217 0.902863 0.908871 0.914901 0.924064 0.942428 0.967769 0.973522 1.003764 1.008141 1.048828 1.085688 1.096535 1.122625 1.133809 1.149830 1.186371 1.202379 1.226894 1.258922 1.291289 1.318993 1.377350 1.403186 1.456520 1.482765 1.541736 1.556828 1.729406 5.069775 5.137549 5.159511 7.379547 22.247933 22.360140 22.393895 22.496877 22.519325 22.522528 22.587050 22.593723 22.612745 22.640137 22.737513 31.319356 31.435291 31.514127 41.408635 41.436194 41.442489 41.540569 191.621302 121.097857 29.116861 29.116974 29.119217 29.119275 22.047034 22.045247 22.046681 15.954477 15.955505 15.954314 15.953504 15.953977 15.956883 15.954732 15.954901 15.956110 15.955965 15.956211 18.405052 17.466864 17.472813 17.475995 2.471184 1.837749 2.583435 2.792593 2.845596 2.058626 1.543535 1.867128 1.930642 1.736067 1.629169 1.675852 2.287316 2.056916 1.494725 1.672106 1.855843 1.775384 1.617632 1.713629 1.501435 1.722270 1.500789 2.186320 1.738742 1.522158 1.721208 1.560500 1.441161 1.547668 1.202532 1.604465 2.216700 1.301743 1.226723 1.029029 1.515432 1.378713 1.667661 1.737417 2.237444 2.186299 1.633635 1.274864 1.930045 2.175549 2.201279 2.326770 2.460306 2.044988 2.566485 2.506904 2.085219 1.403876 2.445271 2.352647 2.487949 2.254258 2.480462 2.599656 1.882028 2.129245 1.793808 1.670386 1.415244 1.677759 1.334272 1.520717 1.372955 1.443646 1.375115 1.547721 1.719740 1.663030 1.375742 1.639898 1.702876 1.160168 1.162846 1.751991 1.433072 1.706000 1.373923 1.508050 1.905398 1.814215 1.399953 1.449333 1.975178 1.607740 1.676898 1.783397 1.701340 1.651411 1.839885 1.676012 1.692126 1.960416 1.663006 1.790776 1.626442 1.622858 2.021841 1.799151 2.030131 2.047251 1.768220 2.446688 2.107832 2.547687 1.962753 1.982301 2.521773 2.999179 2.575231 2.803074 2.371330 2.226655 2.001375 2.389585 2.465771 1.982621 2.940030 2.712240 2.308035 2.334804 1.995567 2.314786 2.284780 2.361046 2.608513 2.716207 2.631081 2.445296 2.405746 2.419443 2.657535 2.568249 2.586114 2.676467 2.515533 2.583109 2.686793 2.830013 2.950501 2.846873 2.688824 3.015249 2.764652 2.904984 2.979596 2.820395 2.857463 2.925536 3.027958 3.016571 2.671894 2.691570 2.726367 2.911035 2.692614 2.839138 2.732441 2.696260 2.971171 2.855138 3.870496 4.534267 3.912949 3.009341 4.402588 4.852055 4.673688 5.351237 13.871182 13.830606 13.867361 29.749278 57.407698 57.401460 57.410631 57.407510 57.404345 57.394515 57.394174 57.393003 57.390403 57.395206 57.382494 80.067496 80.070784 80.070419 105.856514 105.852750 105.851625 105.838916 495.385270 1.282550842703D+03 PT7301.500S 2017-07-20T20:20:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O 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 1.083951 -0.578968 -0.548606 -0.192058 -0.206126 -0.134056 0.014169 0.044748 -0.835962 0.265151 -0.067313 0.338687 -0.621625 -0.399231 -0.264662 -0.267485 -0.201455 -0.203267 -0.221871 0.326443 0.288719 0.232270 0.285814 0.251041 0.294866 0.289280 0.281148 0.249715 0.248320 0.248361 0.00000 -14.22789 -14.11455 -14.03405 -10.01716 -10.01282 -9.97776 -9.97399 -9.96889 -9.96123 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1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97822 1.00501 1.13759 0.61504 1.79743 1.79629 1.79723 0.20954 0.20863 0.20956 0.70064 0.69644 0.69765 0.50132 0.35814 0.44878 1.13287 0.85890 0.97923 1.01925 1.19788 0.84904 1.20988 0.48664 0.30503 0.50215 1.13286 0.85894 0.97723 1.02180 1.12616 1.16006 0.97402 0.44026 0.47785 0.36892 1.13278 0.85880 0.99285 0.93432 1.25245 0.88603 1.14147 0.41099 0.19784 0.39331 1.13277 0.85882 0.99058 0.93443 1.15836 1.09255 1.03365 0.36850 0.29841 0.34501 1.15925 0.83094 0.83662 0.70977 1.01613 0.98871 1.06265 0.17342 0.10849 0.28816 1.15988 0.83020 0.89537 0.78421 1.03049 0.91793 0.94329 0.23412 -0.00420 0.29275 1.15962 0.83053 0.89243 0.62581 0.98798 0.95646 0.98112 0.20992 0.05425 0.25851 1.17436 0.81403 0.72322 0.80425 0.87013 0.94534 0.82012 0.21314 0.20167 0.18601 1.17437 0.81420 0.77581 0.24430 0.82366 0.90150 0.83612 -0.01641 -0.04735 0.14190 1.17447 0.81391 0.75049 0.57241 0.82277 0.88777 0.85598 -0.00813 -0.04603 0.20731 1.17427 0.81419 0.76728 0.23568 0.84567 0.83780 0.90668 0.00419 -0.05346 0.13824 1.17424 0.81435 0.74015 0.71293 0.96313 0.79311 0.93730 0.16987 0.11228 0.19280 1.17438 0.81413 0.76916 0.51275 0.82417 0.96734 0.80765 0.13614 0.16690 0.18144 1.17440 0.81406 0.75827 0.53599 0.93941 0.89195 0.77810 0.13874 -0.01507 0.20484 1.17439 0.81407 0.75601 0.54884 0.88270 0.95831 0.77071 -0.02850 0.20128 0.19950 1.17443 0.81415 0.75925 0.52209 0.89020 0.93472 0.77521 -0.03369 0.15699 0.20730 1.17443 0.81416 0.75855 0.52354 0.91698 0.90595 0.77695 0.12592 -0.01793 0.22342 1.17444 0.81416 0.76024 0.53016 0.92083 0.91271 0.76150 0.10484 0.03823 0.19696 0.50095 0.18169 0.50287 0.18315 0.51277 0.25288 0.50442 0.20300 0.50697 0.23274 0.50741 0.19837 0.50703 0.21679 0.50567 0.19988 0.51342 0.24121 0.51357 0.24153 0.51405 0.24527 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 S O O O O 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 0.874091 -0.540870 -0.538089 -0.200840 -0.213072 -0.174140 -0.084024 0.043372 -0.752267 0.351891 -0.030936 0.329449 -0.610171 -0.354069 -0.220696 -0.277313 -0.200645 -0.201970 -0.214082 0.317366 0.313983 0.234351 0.292581 0.260293 0.294220 0.276183 0.294449 0.245375 0.244898 0.240682 0.00000 1.79058370e+00 -7.99205223e-02 1.42909449e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5512 -0.2031 3.6324 5.8266 -114.4964 -123.5529 -124.2408 -19.4922 -1.6278 7.6440 6.2670 -2.7895 -3.4775 -19.4922 -1.6278 7.6440 152.3781 -107.5852 -25.7480 -25.9169 11.2666 45.3996 -36.1255 -17.2131 4.0744 21.1306 -6138.5386 -1777.6670 -570.3142 -655.1289 -94.7399 -552.6625 56.7996 -81.0727 63.5071 -1339.8266 -1188.9592 -359.1295 17.0427 -38.8598 -108.7245 0 -1287.5552456 4.812E-9 4.111E-5 4.6593688,-2.0739544,-2.5854144,-14.4919486,-1.210253,5.6831219 C01 [X(C11H11N3O4S1)] 1.7905837 -0.0799205 1.4290945 @ 0.000136562 0.000091804 0.000214040 -0.000024747 -0.000083725 0.000009602 -0.000093900 -0.000053875 -0.000148116 -0.000002072 -0.000008984 -0.000017243 -0.000009620 0.000002676 0.000001603 0.000025821 0.000034285 0.000039971 0.000005364 0.000014980 0.000024222 0.000003642 0.000021109 0.000000472 0.000065447 0.000037570 -0.000053858 -0.000028966 -0.000026441 -0.000039986 -0.000092094 0.000049370 -0.000013740 0.000011353 -0.000066836 -0.000015594 -0.000001511 0.000026207 0.000008001 -0.000022684 0.000018628 -0.000009059 0.000034359 -0.000022575 0.000012394 0.000007628 -0.000009472 0.000000815 -0.000014578 0.000005666 -0.000003431 -0.000004910 -0.000003119 0.000003999 0.000009617 0.000005247 0.000006439 -0.000000093 -0.000010656 -0.000005285 -0.000002399 -0.000008137 0.000006727 0.000005801 -0.000007923 -0.000013681 -0.000001558 0.000001802 0.000000144 0.000000889 -0.000003803 -0.000003194 -0.000002405 0.000000764 -0.000008008 0.000001949 0.000004226 -0.000003438 0.000002779 -0.000003304 0.000004472 -0.000002028 0.000000691 -0.000001478 -0.000002665 -0.000002245 0.000002747 -0.000004980 -0.000003932 0.000000461 270.20039999999983 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000146584 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.20039999999983 0 1 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32243.inp" -scrdir="/scratch/" chk=000146584-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146584 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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| 0.000273 0.000065 0.093811 0.031258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.4534151221 220 512 220 73 73 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 30 30 30 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 0 270.20039999999983 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636678 0.000000 1.638325 2.862885 0.000000 6.854795 8.236259 5.981395 0.000000 6.143493 7.229561 5.165112 2.293881 0.000000 3.598164 4.755902 3.192094 3.644546 2.875236 0.000000 3.768058 5.170415 3.898049 4.208324 4.614504 2.291488 0.000000 5.868940 7.147257 5.006152 1.294780 1.299737 2.519514 3.669763 0.000000 2.054587 2.944541 2.957573 5.963163 5.397503 2.535514 2.490291 4.986982 0.000000 2.895499 4.142542 3.065970 4.525272 4.213775 1.395335 1.374669 3.620537 1.458662 0.000000 1.891965 2.858258 2.866522 7.625355 7.411570 4.854435 4.124125 6.874415 3.163520 3.849195 0.000000 4.674594 6.006299 4.077580 2.324946 2.356993 1.401379 2.278332 1.434726 3.644764 2.226536 5.602829 0.000000 3.795928 4.569213 3.232292 4.423935 2.834149 1.478996 3.717142 3.140340 3.118855 2.566999 5.430823 2.587808 0.000000 4.733420 6.189439 4.422287 2.873256 3.691204 2.263983 1.375504 2.550056 3.599474 2.193626 5.209215 1.409939 3.708960 0.000000 2.841862 4.127707 3.174433 7.110950 7.254333 4.957259 3.915238 6.560089 3.837373 4.032606 1.404366 5.368884 5.761222 4.793659 0.000000 2.825744 3.076123 4.073659 8.955254 8.705486 6.042744 5.225088 8.187722 3.981361 4.943003 1.404351 6.872455 6.541134 6.424365 2.484197 0.000000 4.153104 5.248046 4.555178 8.113352 8.502024 6.261923 4.916136 7.710660 5.063255 5.267176 2.407027 6.537797 7.149288 5.772746 1.414410 2.847224 0.000000 4.142718 4.477004 5.215604 9.756191 9.758519 7.144842 6.003573 9.123446 5.173646 5.987539 2.407895 7.809208 7.786063 7.173399 2.848644 1.414456 2.459591 0.000000 4.661797 5.385378 5.406959 9.378129 9.664575 7.233115 5.866367 8.909673 5.618872 6.117901 2.770021 7.659922 8.043216 6.886846 2.452953 2.452151 1.415256 1.415251 0.000000 2.539572 3.302340 3.727788 6.583544 6.295189 3.427129 2.633475 5.738207 1.097454 2.126401 3.013285 4.329982 4.180635 3.947120 3.711285 3.575836 4.724908 4.622349 5.103722 0.000000 2.479023 2.788301 3.382949 6.446386 5.534424 2.852769 3.405145 5.351923 1.099119 2.200091 3.914228 4.142608 2.954987 4.366704 4.775790 4.552546 6.018134 5.845640 6.466119 1.832225 0.000000 3.232004 3.689376 3.033896 5.460738 3.927328 2.108034 4.002563 4.193832 2.654641 2.666362 5.020905 3.444443 1.099166 4.339605 5.609520 5.973470 7.005911 7.298388 7.737242 3.728622 2.196011 0.000000 3.944812 4.763037 2.946711 4.452586 2.729774 2.121641 4.267655 3.210785 3.798875 3.230891 5.545381 2.933603 1.099608 4.119012 5.764372 6.729624 7.156501 7.947394 8.127010 4.875413 3.743576 1.782186 0.000000 4.835942 5.484411 4.326820 4.374687 2.528844 2.126081 4.344047 3.107438 3.919507 3.305688 6.477926 2.908580 1.099495 4.148750 6.806666 7.552889 8.178967 8.804470 9.073874 4.922727 3.607680 1.806162 1.792196 0.000000 5.665883 7.169957 5.322118 2.775477 4.224644 3.319732 2.168150 2.950964 4.588408 3.236269 5.901326 2.240732 4.729766 1.086312 5.284812 7.096639 6.069341 7.685786 7.229470 4.794486 5.401196 5.413165 5.068815 5.090186 0.000000 2.956954 4.467044 2.762111 6.146982 6.360443 4.316673 3.427731 5.645817 3.785895 3.607746 2.179768 4.557678 5.174558 4.053485 1.094265 3.466604 2.196849 3.942452 3.455161 3.891804 4.755531 5.213445 5.080882 6.201706 4.519853 0.000000 2.920003 2.572155 4.355195 9.466531 8.995039 6.282927 5.718153 8.592841 4.032294 5.223171 2.174733 7.276501 6.593840 6.959866 3.463483 1.095187 3.941648 2.202557 3.458412 3.659843 4.348096 5.870410 6.842753 7.557492 7.726800 4.350756 0.000000 5.015783 6.231685 5.167401 8.045397 8.681297 6.681774 5.229596 7.807614 5.811259 5.779308 3.404733 6.739699 7.662487 5.887875 2.174116 3.941881 1.094674 3.450612 2.182151 5.509771 6.822864 7.656790 7.608545 8.665909 6.003206 2.530270 5.036260 0.000000 5.000726 5.055522 6.173942 10.803866 10.770259 8.100700 6.957033 10.152975 5.982799 6.912124 3.405998 8.816970 8.692678 8.172989 3.943406 2.175099 3.450657 1.094813 2.182162 5.356247 6.553785 8.126784 8.890373 9.691372 8.685263 5.037155 2.539796 4.353741 0.000000 5.757042 6.439956 6.463546 10.196517 10.623103 8.241502 6.747887 9.814251 6.658443 7.113813 3.865294 8.584747 9.101966 7.725889 3.442278 3.441641 2.176478 2.176340 1.095274 6.082363 7.518092 8.820569 9.178095 10.125885 7.962301 4.360315 4.365120 2.508706 2.508416 0.000000 C11H11N3O4S 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 0 270.20039999999983 AuxInfo=1/0/N:13,19,17,18,15,16,14,9,11,10,12,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1;s6s7s9;s1;s6s8;s6;s7s12;s11;s11;s15;s16;s17s18;s9;s9;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6986753 0.1872003 0.1628423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8570 LenP2D= 27366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.10D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1286.80641350287 -1286.85033059056 -0.043917087693 -1278.67428100315 8.176049587414 -1286.92174661140 -8.247465608255 -1287.33536743369 -0.413620822282 -1287.00200336076 0.333364072928 -1287.41797577259 -0.415972411832 -1287.41891283229 -0.000937059699 -1287.54157851241 -0.122665680124 -1287.55135013782 -0.009771625403 -1287.55466611382 -0.003315976006 -1287.55520995911 -0.000543845289 -1287.55525424944 -0.000044290333 -1287.55526651235 -0.000012262902 -1287.55526943111 -0.000002918761 -1287.55520809912 0.000061331988 -1287.55520725845 0.000000840674 -1287.55520837737 -0.000001118928 -1287.55520836102 0.000000016356 -1287.55520864467 -0.000000283650 -1287.55520866722 -0.000000022549 -1287.55520867187 -0.000000004656 -1287.55520867227 -0.000000000394 -1287.55520867229 -0.000000000022 -1287.55520867228 0.000000000006 -1287.55520867 25 1.282551033857e+03 -6.115375893554e+03 1.998816235902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906134. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 9.92D+02 2.36D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 8.02D+02 9.13D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 2.03D+00 1.15D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 2.43D-03 3.37D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 4.39D-07 5.60D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 4.80D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 1.04D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.604 8.961 189.955 23.385 4.259 111.746 575.793 73.373 490.363 100.499 5.616 256.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2040.300S 2017-07-20T20:28:56.000+02:00 -88.29487 -18.80884 -18.80817 -18.77518 -18.77509 -14.22789 -14.11454 -14.03405 -10.01715 -10.01283 -9.97775 -9.97399 -9.96888 -9.96123 -9.94879 -9.94838 -9.94333 -9.94279 -9.94237 -7.88746 -5.90760 -5.90547 -5.90405 -1.11993 -0.99102 -0.97367 -0.96243 -0.88642 -0.86189 -0.81869 -0.78715 -0.74064 -0.72337 -0.71467 -0.69027 -0.65655 -0.62844 -0.58516 -0.58328 -0.56070 -0.54053 -0.51203 -0.50287 -0.49185 -0.48198 -0.46106 -0.45735 -0.44838 -0.44379 -0.43442 -0.43113 -0.42557 -0.42023 -0.41297 -0.40399 -0.39626 -0.39104 -0.38343 -0.36253 -0.35148 -0.34117 -0.28738 -0.27816 -0.27495 -0.27143 -0.26724 -0.26345 -0.25886 -0.25704 -0.25107 -0.24912 -0.24686 -0.23482 -0.15040 -0.10948 -0.09140 -0.07395 -0.04846 -0.02582 -0.01727 -0.01091 0.00787 0.04784 0.05349 0.06323 0.06682 0.08494 0.09041 0.10273 0.10741 0.10835 0.11675 0.11926 0.12317 0.13188 0.13841 0.14877 0.15912 0.16499 0.17516 0.18978 0.19328 0.19941 0.22145 0.22899 0.24180 0.24710 0.24941 0.25741 0.26312 0.26816 0.27207 0.29408 0.29671 0.30473 0.30795 0.31017 0.32371 0.32963 0.33071 0.34002 0.34452 0.35112 0.35877 0.36243 0.36733 0.37753 0.38689 0.39282 0.39608 0.41243 0.42197 0.43104 0.44613 0.45373 0.46186 0.47870 0.49273 0.50148 0.52396 0.52737 0.54859 0.55750 0.56665 0.57047 0.58110 0.58757 0.59725 0.60656 0.61420 0.63528 0.64451 0.66121 0.67710 0.68214 0.69663 0.71239 0.72644 0.73728 0.76848 0.77643 0.78368 0.79794 0.80213 0.81999 0.85864 0.85999 0.88212 0.89422 0.90286 0.90886 0.91489 0.92406 0.94242 0.96775 0.97354 1.00376 1.00813 1.04883 1.08571 1.09655 1.12263 1.13381 1.14981 1.18637 1.20242 1.22686 1.25896 1.29129 1.31895 1.37734 1.40323 1.45653 1.48280 1.54173 1.55683 1.72941 5.06978 5.13756 5.15951 7.37955 22.24793 22.36015 22.39389 22.49688 22.51933 22.52253 22.58706 22.59373 22.61275 22.64014 22.73751 31.31935 31.43530 31.51413 41.40863 41.43620 41.44249 41.54057 191.62131 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 S O O O O 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 0.874140 -0.540942 -0.538086 -0.200830 -0.213083 -0.174144 -0.084014 0.043427 -0.751964 0.351628 -0.030898 0.329390 -0.610111 -0.353879 -0.220670 -0.277343 -0.200617 -0.201906 -0.214131 0.317278 0.313951 0.234332 0.292543 0.260288 0.294128 0.276145 0.294446 0.245359 0.244855 0.240708 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 S O O O O N N N C C C C C C C C C C C 0.874140 -0.540942 -0.538086 -0.200830 -0.213083 -0.174144 -0.084014 0.043427 -0.120735 0.351628 -0.030898 0.329390 0.177053 -0.059752 0.055475 0.017103 0.044742 0.042950 0.026578 0.00000 1.80154297e+00 -5.17071442e-01 1.31968751e+00 2.90603818e+02 8.96062938e+00 1.89954513e+02 2.33848748e+01 4.25908370e+00 1.11746362e+02 -8.5417 -4.8915 -3.9820 0.0014 0.0016 0.0021 11.2174 30.5946 34.9645 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 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 10.7751 30.4212 34.9328 48.5980 56.3924 86.2543 89.7271 118.4091 149.8499 179.4503 189.1602 217.6170 242.1455 246.2337 255.0023 328.6657 336.6999 362.7479 375.5369 400.9661 405.0033 424.8187 460.8028 518.4681 538.4357 597.3291 601.6399 651.6982 654.3941 690.2952 694.9325 717.4471 742.8903 761.4020 779.0160 785.5223 851.6086 871.9282 877.5450 923.2670 931.0756 937.1433 976.9936 986.1823 1007.4149 1007.5556 1042.5592 1048.9520 1078.3711 1108.6227 1120.8008 1160.3213 1169.8325 1174.4508 1179.8409 1194.7606 1215.4971 1304.8495 1309.8089 1329.1280 1344.4695 1383.4355 1390.4593 1405.1253 1436.7364 1449.3870 1451.9289 1455.2480 1456.9617 1481.0689 1490.2788 1575.7211 1602.8207 3036.0905 3077.0343 3138.7727 3139.3115 3147.8406 3149.2918 3158.0802 3167.4824 3177.1664 3178.6853 3254.9804 6.6928 4.3563 5.5070 6.5413 4.3829 3.4698 1.5205 6.4498 6.5160 6.1909 12.6916 4.7933 8.5271 5.7913 6.3145 6.5125 2.6055 4.1949 9.2584 7.1061 2.8609 7.0535 5.4017 5.7130 4.3481 4.9162 6.4826 5.8340 6.6868 2.4138 7.1467 7.3203 9.4885 1.4342 6.4119 8.9100 1.2434 1.7465 1.4825 15.6497 3.2641 1.3646 6.1350 1.3905 4.3115 1.3416 1.5418 1.7246 1.5535 2.8119 1.3391 1.3769 1.3592 1.0633 1.1193 3.1129 4.6808 1.3001 5.1150 4.9049 11.9243 8.3544 1.3787 2.9783 2.2477 1.4741 2.0264 1.1996 2.9561 1.3701 2.3391 5.7862 6.9010 1.0329 1.0581 1.1026 1.0860 1.1028 1.0888 1.0927 1.0970 1.1013 1.1109 1.0996 0.0005 0.0024 0.0040 0.0091 0.0082 0.0152 0.0072 0.0533 0.0862 0.1175 0.2676 0.1337 0.2946 0.2069 0.2419 0.4145 0.1740 0.3252 0.7693 0.6731 0.2765 0.7500 0.6758 0.9048 0.7427 1.0335 1.3825 1.4599 1.6871 0.6777 2.0335 2.2200 3.0853 0.4899 2.2926 3.2393 0.5313 0.7823 0.6726 7.8598 1.6672 0.7061 3.4502 0.7968 2.5781 0.8025 0.9874 1.1180 1.0644 2.0362 0.9911 1.0922 1.0959 0.8641 0.9180 2.6180 4.0745 1.3042 5.1703 5.1052 12.6995 9.4207 1.5705 3.4646 2.7336 1.8246 2.5169 1.4968 3.6972 1.7708 3.0608 8.4645 10.4456 5.6097 5.9027 6.4001 6.3059 6.4384 6.3626 6.4212 6.4845 6.5497 6.6135 6.8642 1.8964 0.6771 0.5198 2.4802 0.7359 3.7224 2.0935 2.6479 1.8085 5.8467 3.8510 4.1401 8.8060 1.0125 0.6999 10.0692 2.7566 5.2025 15.0858 37.9736 0.8760 32.9496 12.8995 68.7085 7.3759 0.4422 0.0333 0.8191 3.2191 31.7018 10.8327 1.3067 15.4643 74.4482 23.8907 48.9702 0.9839 7.4469 22.6941 68.6532 8.4994 1.2685 5.6001 0.2031 1.3473 0.4448 1.6148 37.6350 4.4391 18.1019 0.9239 1.4256 6.1444 1.4813 15.8638 294.7097 39.7862 6.1836 162.6688 47.5213 149.4504 6.1734 11.2552 29.9516 16.0753 11.7595 21.8761 20.2520 106.7083 16.6812 2.0989 4.5477 0.4788 8.3367 1.5438 4.7487 1.6119 6.2719 7.1638 1.8325 7.9901 23.9400 0.5508 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