Gaussian 09 GINC-KIMIK2022 CBGUSER 000254271 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.3077999999999 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25238.inp" -scrdir="/scratch/" chk=000254271.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 000254271 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 32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 16 16 16 17 17 17 18 18 18 13 16 14 17 15 18 19 28 20 29 21 30 19 20 21 13 14 13 15 14 15 19 22 23 20 24 25 21 26 27 1.7462 1.812 1.7483 1.8122 1.7494 1.8121 1.3731 0.9976 1.374 0.9976 1.3733 0.9978 1.2069 1.206 1.2062 1.3691 1.3666 1.3713 1.3676 1.3728 1.3697 1.4873 1.1156 1.1156 1.4886 1.114 1.114 1.4888 1.1141 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 19 20 21 13 13 14 1 1 10 2 2 10 3 3 11 1 1 1 19 19 22 2 2 2 20 20 24 3 3 3 21 21 26 4 4 7 5 5 8 6 6 9 1 2 3 4 5 6 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 16 17 18 28 29 30 14 15 15 10 11 11 10 12 12 11 12 12 19 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 7 16 16 8 17 17 9 18 18 101.8538 101.9775 102.0942 112.6244 112.6493 112.6717 114.9776 115.0618 114.9662 115.3589 119.6391 125.002 114.8246 120.1271 125.0484 114.8726 120.1834 124.9441 103.9263 112.4612 112.4596 112.3725 112.3704 103.5328 104.007 112.2931 112.2889 112.0823 112.0795 104.329 103.9206 112.2933 112.2966 112.1397 112.1409 104.2944 121.0669 110.3289 128.6043 121.1189 110.051 128.8301 121.1705 110.0972 128.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 17 17 14 14 14 18 18 15 15 15 28 28 29 29 30 30 14 14 13 13 15 15 13 13 15 15 14 14 1 1 22 22 23 23 2 2 24 24 25 25 3 3 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 16 16 16 14 14 17 17 17 15 15 18 18 18 19 19 20 20 21 21 13 13 14 14 13 13 15 15 14 14 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 19 22 23 10 12 20 24 25 11 12 21 26 27 7 16 8 17 9 18 1 11 2 12 1 10 3 12 2 10 3 11 4 7 4 7 4 7 5 8 5 8 5 8 6 9 6 9 6 9 179.9983 -0.0003 179.9976 58.2043 -58.2124 -179.9996 0.0008 179.9654 58.5639 -58.6387 179.9973 -0.004 -179.957 58.6265 -58.5373 -0.0005 179.9996 0.0005 -179.9987 -0.001 179.9987 179.9995 -0.0019 -179.9988 0.0007 -179.9997 0.0018 179.9982 -0.0004 180.0 0.0005 -179.9992 -0.0006 -179.9979 0.0022 -58.1456 121.8545 58.1528 -121.847 -179.9545 0.0464 -58.4124 121.5885 58.5101 -121.489 179.9395 -0.0609 -58.5415 121.4581 58.4159 -121.5845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 180 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= 12246 NPrTT= 61191 LenC2= 9309 LenP2D= 27762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.34D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00914 0.00916 0.00933 0.01040 0.01054 0.01082 0.01174 0.01180 0.01578 0.01823 0.01828 0.02035 0.02044 0.02047 0.02076 0.02095 0.02114 0.02824 0.05058 0.06300 0.06303 0.06351 0.07375 0.07391 0.10258 0.11113 0.11131 0.13800 0.13804 0.13911 0.15999 0.16000 0.16132 0.17305 0.21604 0.22013 0.22021 0.24937 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25167 0.25180 0.25191 0.25495 0.26780 0.28413 0.30593 0.30757 0.32013 0.32063 0.32168 0.32175 0.32183 0.32281 0.33492 0.33592 0.33702 0.37981 0.46900 0.47293 0.48085 0.48113 0.48484 0.49338 0.50274 0.50372 0.50665 0.50853 0.51336 0.53784 0.93187 1.01548 1.01827 RFO step: Lambda=-2.02596128D-06. 1 2 3 0.00202972 0.00000472 0.00000000 0.00000239 0.00000075 0.00000075 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 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 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 3.41004 3.56676 3.41635 3.56359 3.41930 3.56209 2.64435 1.88182 2.64576 1.88182 2.64451 1.88178 2.35704 2.35560 2.35599 2.58223 2.57122 2.58282 2.57972 2.59394 2.58133 2.86200 2.08072 2.08068 2.86375 2.08085 2.08090 2.86366 2.08086 2.08091 1.71938 1.72680 1.72676 1.91111 1.91134 1.91206 2.00309 2.00062 1.99353 2.00373 2.09350 2.18595 1.99720 2.09526 2.19072 1.99217 2.09856 2.19245 1.90112 1.91241 1.91241 1.93236 1.93220 1.87318 1.90257 1.91429 1.91412 1.92620 1.92647 1.88013 1.90239 1.91341 1.91348 1.92741 1.92755 1.87952 2.14691 1.90894 2.22732 2.14799 1.90708 2.22811 2.14844 1.90748 2.22726 -3.14062 0.00279 -3.13562 1.03131 -1.01958 -3.13956 -0.00049 3.14138 1.03063 -1.03083 3.13840 -0.00134 3.13657 1.02498 -1.03482 0.00286 3.13874 -0.00189 -3.13947 -0.00127 -3.14007 -3.14003 -0.00037 3.14021 0.00129 3.13969 0.00012 -3.14038 -0.00076 -3.14060 -0.00183 3.14105 0.00154 -3.13713 -0.00159 -1.03311 2.10243 1.04214 -2.10551 3.14011 0.00277 -1.03962 2.10623 1.03671 -2.10063 3.13969 0.00105 -1.04050 2.10405 1.03652 -2.10212 -0.00013 0.00003 -0.00011 0.00003 -0.00011 0.00004 0.00004 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00001 0.00002 0.00007 0.00010 0.00004 0.00009 -0.00003 0.00001 0.00011 0.00000 -0.00003 0.00012 -0.00001 -0.00003 0.00002 0.00009 0.00011 0.00005 0.00006 0.00006 0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00006 -0.00002 0.00006 0.00001 -0.00005 -0.00007 0.00006 -0.00002 0.00007 -0.00004 0.00001 0.00004 -0.00006 -0.00002 0.00007 -0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00002 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00003 -0.00004 0.00000 0.00005 -0.00009 0.00005 0.00003 -0.00003 0.00001 0.00008 -0.00004 0.00002 -0.00003 0.00001 -0.00011 0.00015 0.00008 -0.00010 0.00005 -0.00007 -0.00003 0.00003 0.00009 -0.00006 0.00004 -0.00003 -0.00008 0.00005 -0.00008 0.00008 0.00006 -0.00007 -0.00014 0.00014 -0.00013 0.00015 -0.00016 0.00012 0.00010 -0.00009 0.00011 -0.00008 0.00009 -0.00011 0.00007 -0.00007 0.00009 -0.00005 0.00006 -0.00008 0.00038 -0.00040 0.00046 -0.00028 0.00052 -0.00026 0.00013 0.00010 0.00016 0.00010 0.00015 0.00011 0.00026 0.00025 0.00026 -0.00023 -0.00006 -0.00011 -0.00017 -0.00020 0.00000 0.00029 0.00012 0.00015 0.00033 0.00011 0.00008 0.00035 0.00010 0.00007 -0.00077 -0.00035 -0.00008 0.00007 0.00009 0.00014 -0.00021 -0.00020 -0.00013 0.00004 -0.00031 0.00027 -0.00007 -0.00009 0.00016 0.00002 -0.00014 0.00012 0.00040 0.00004 0.00001 -0.00045 -0.00019 0.00019 0.00043 -0.00005 -0.00001 -0.00017 -0.00033 0.00012 0.00047 -0.00003 -0.00004 -0.00022 -0.00028 0.00010 -0.00030 0.00001 0.00030 -0.00034 0.00004 0.00031 -0.00036 0.00004 0.00032 0.00067 -0.00053 0.00036 0.00064 0.00038 -0.00186 0.00061 0.00013 0.00010 -0.00001 0.00167 -0.00042 -0.00047 -0.00048 -0.00056 -0.00219 0.00257 0.00150 -0.00178 0.00106 -0.00130 -0.00060 0.00067 0.00154 -0.00109 0.00073 -0.00060 -0.00128 0.00094 -0.00140 0.00137 0.00106 -0.00129 -0.00273 0.00231 -0.00270 0.00234 -0.00288 0.00215 0.00183 -0.00164 0.00194 -0.00153 0.00177 -0.00170 0.00121 -0.00128 0.00134 -0.00116 0.00114 -0.00135 -0.00069 0.00057 -0.00078 0.00041 -0.00085 0.00038 -0.00017 -0.00012 -0.00020 -0.00013 -0.00019 -0.00013 -0.00038 -0.00037 -0.00037 0.00034 0.00007 0.00015 0.00028 0.00034 0.00002 -0.00032 -0.00019 -0.00018 -0.00036 -0.00014 -0.00014 -0.00038 -0.00013 -0.00012 0.00101 0.00058 0.00026 0.00004 0.00003 -0.00002 0.00031 0.00030 0.00020 -0.00008 0.00045 -0.00037 0.00009 0.00015 -0.00024 -0.00007 0.00027 -0.00019 -0.00049 -0.00004 -0.00009 0.00043 0.00053 -0.00033 -0.00052 -0.00001 0.00003 0.00042 0.00032 -0.00024 -0.00055 0.00001 0.00003 0.00044 0.00030 -0.00023 0.00044 0.00004 -0.00046 0.00049 0.00000 -0.00048 0.00050 0.00001 -0.00050 -0.00015 0.00016 -0.00038 -0.00058 -0.00010 0.00027 0.00011 0.00023 0.00004 0.00031 -0.00010 0.00010 0.00048 0.00028 0.00053 -0.00096 0.00119 0.00073 -0.00087 0.00052 -0.00053 0.00020 -0.00012 -0.00009 0.00008 -0.00018 0.00016 0.00005 -0.00016 0.00010 -0.00008 -0.00010 0.00012 -0.00096 0.00133 -0.00106 0.00123 -0.00086 0.00142 0.00086 -0.00083 0.00079 -0.00091 0.00096 -0.00074 0.00072 -0.00039 0.00065 -0.00045 0.00084 -0.00026 -0.00031 0.00017 -0.00031 0.00013 -0.00033 0.00013 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00012 -0.00012 -0.00012 0.00011 0.00002 0.00004 0.00011 0.00014 0.00002 -0.00003 -0.00007 -0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 0.00024 0.00023 0.00018 0.00011 0.00012 0.00012 0.00010 0.00009 0.00007 -0.00004 0.00014 -0.00011 0.00002 0.00007 -0.00008 -0.00005 0.00012 -0.00007 -0.00009 -0.00001 -0.00008 -0.00002 0.00034 -0.00015 -0.00008 -0.00005 0.00002 0.00025 -0.00001 -0.00012 -0.00009 -0.00002 -0.00001 0.00022 0.00002 -0.00013 0.00014 0.00004 -0.00016 0.00014 0.00004 -0.00017 0.00013 0.00005 -0.00018 0.00053 -0.00037 -0.00002 0.00006 0.00029 -0.00160 0.00072 0.00036 0.00013 0.00030 0.00157 -0.00032 0.00001 -0.00020 -0.00003 -0.00316 0.00376 0.00224 -0.00265 0.00157 -0.00183 -0.00040 0.00055 0.00145 -0.00101 0.00055 -0.00045 -0.00123 0.00078 -0.00130 0.00129 0.00096 -0.00117 -0.00369 0.00363 -0.00376 0.00356 -0.00375 0.00357 0.00269 -0.00247 0.00273 -0.00243 0.00273 -0.00244 0.00193 -0.00167 0.00199 -0.00161 0.00199 -0.00161 3.40973 3.56693 3.41604 3.56372 3.41897 3.56221 2.64432 1.88179 2.64571 1.88179 2.64447 1.88175 2.35692 2.35549 2.35588 2.58234 2.57124 2.58287 2.57983 2.59408 2.58135 2.86197 2.08065 2.08065 2.86373 2.08082 2.08084 2.86364 2.08083 2.08086 1.71962 1.72703 1.72694 1.91122 1.91147 1.91217 2.00319 2.00071 1.99360 2.00370 2.09364 2.18584 1.99722 2.09533 2.19064 1.99211 2.09869 2.19238 1.90104 1.91240 1.91233 1.93234 1.93253 1.87303 1.90249 1.91424 1.91414 1.92645 1.92646 1.88000 1.90230 1.91339 1.91347 1.92764 1.92757 1.87939 2.14704 1.90898 2.22716 2.14813 1.90712 2.22793 2.14858 1.90753 2.22708 -3.14009 0.00243 -3.13565 1.03137 -1.01929 -3.14116 0.00023 -3.14144 1.03076 -1.03052 3.13998 -0.00166 3.13658 1.02478 -1.03485 -0.00030 -3.14069 0.00034 3.14107 0.00030 3.14129 -3.14042 0.00019 -3.14153 0.00028 3.14024 -0.00033 3.14157 0.00003 3.14128 -0.00054 -3.14117 0.00037 -3.14082 0.00204 -1.03687 2.10599 1.03839 -2.10193 -3.14038 0.00030 -1.03689 2.10379 1.03944 -2.10307 -3.14157 -0.00062 -1.03851 2.10244 1.03851 -2.10373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000065 0.008830 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.550081e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 16 16 16 17 17 17 18 18 18 13 16 14 17 15 18 19 28 20 29 21 30 19 20 21 13 14 13 15 14 15 19 22 23 20 24 25 21 26 27 1.8045 1.8874 1.8079 1.8858 1.8094 1.885 1.3993 0.9958 1.4001 0.9958 1.3994 0.9958 1.2473 1.2465 1.2467 1.3665 1.3606 1.3668 1.3651 1.3727 1.366 1.5145 1.1011 1.101 1.5154 1.1011 1.1012 1.5154 1.1011 1.1012 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 14 15 19 20 21 13 13 14 1 1 10 2 2 10 3 3 11 1 1 1 19 19 22 2 2 2 20 20 24 3 3 3 21 21 26 4 4 7 5 5 8 6 6 9 1 2 3 4 5 6 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 16 17 18 28 29 30 14 15 15 10 11 11 10 12 12 11 12 12 19 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 7 16 16 8 17 17 9 18 18 98.5132 98.9385 98.9362 109.4986 109.5119 109.5528 114.7687 114.627 114.2209 114.8054 119.9487 125.2457 114.4311 120.0495 125.5192 114.1428 120.2388 125.6183 108.9263 109.5728 109.5728 110.7162 110.7067 107.3256 109.0095 109.6809 109.6709 110.3632 110.3787 107.7233 108.9989 109.6304 109.6343 110.4327 110.4404 107.6884 123.0086 109.3744 127.6161 123.0707 109.2678 127.6611 123.0967 109.2904 127.6127 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 16 16 13 13 13 17 17 14 14 14 18 18 15 15 15 28 28 29 29 30 30 14 14 13 13 15 15 13 13 15 15 14 14 1 1 22 22 23 23 2 2 24 24 25 25 3 3 26 26 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 13 13 16 16 16 14 14 17 17 17 15 15 18 18 18 19 19 20 20 21 21 13 13 14 14 13 13 15 15 14 14 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 10 11 19 22 23 10 12 20 24 25 11 12 21 26 27 7 16 8 17 9 18 1 11 2 12 1 10 3 12 2 10 3 11 4 7 4 7 4 7 5 8 5 8 5 8 6 9 6 9 6 -179.9442 0.1601 -179.658 59.0899 -58.4175 -179.8837 -0.0279 -180.012 59.0507 -59.0619 179.8173 -0.0765 179.7122 58.7273 -59.2911 0.1639 -180.1637 -0.1084 180.1218 -0.0728 180.0873 -179.9103 -0.021 -180.0793 0.0741 179.8909 0.0068 180.0694 -0.0435 180.0567 -0.1047 -180.0311 0.0881 -179.7444 -0.0912 -59.1931 120.4601 59.7101 -120.6367 -180.0848 0.1589 -59.5658 120.6779 59.3989 -120.3574 -180.1092 0.0602 -59.6161 120.5532 59.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 342.3077999999999 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.257587 0.000000 5.328513 5.419867 0.000000 3.878401 8.978932 6.956263 0.000000 8.982286 3.879251 7.131158 12.478363 0.000000 9.035649 7.143310 3.877838 10.786370 6.623234 0.000000 2.797987 8.006537 7.487180 2.247739 11.774433 11.350148 0.000000 8.012555 2.805581 7.631059 11.778304 2.248299 8.166780 10.708879 0.000000 8.086595 7.634277 2.801496 9.125542 8.160238 2.248496 10.035630 9.298722 0.000000 2.640391 2.632542 4.486712 6.359122 6.354362 7.521471 5.421918 5.420969 7.210774 0.000000 2.701544 4.482430 2.634979 5.096459 7.511413 6.357377 5.077375 7.208342 5.418642 2.430814 0.000000 4.481113 2.711184 2.710278 7.499940 5.110652 5.117956 7.196603 5.097451 5.097755 2.430409 2.427331 0.000000 1.746234 3.895131 3.900049 5.107304 7.410123 7.417212 4.485141 6.700677 6.701537 1.369106 1.371325 2.735577 0.000000 3.897682 1.748306 3.949782 7.406551 5.109637 6.443013 6.695563 4.494824 6.459022 1.366578 2.735199 1.372817 2.306965 0.000000 3.939339 3.947589 1.749385 6.412282 6.431789 5.112628 6.435127 6.455943 4.493046 2.738465 1.367574 1.369651 2.310759 2.312540 0.000000 1.812022 6.648295 5.088534 2.348690 10.133532 8.964238 2.430829 9.452405 7.604802 4.047165 2.856431 5.200956 2.762736 5.058147 4.216770 0.000000 6.653903 1.812221 5.239014 10.135663 2.346557 5.927052 9.450593 2.433444 6.887145 4.044569 5.213625 2.873692 5.063899 2.766901 4.237205 7.789382 0.000000 6.703484 5.244910 1.812104 8.731289 5.917435 2.346815 9.096028 6.886667 2.432810 5.221853 4.048312 2.878358 5.070843 4.245069 2.769918 6.755857 4.463992 0.000000 2.606304 7.824406 6.552749 1.373052 11.450374 10.430584 1.206942 10.601928 8.993946 5.191934 4.329827 6.624784 4.041429 6.342149 5.695044 1.487325 9.104703 8.239338 0.000000 7.828757 2.608845 6.710322 11.452236 1.373972 6.978408 10.599373 1.205968 8.191707 5.188473 6.636922 4.348208 6.346556 4.047167 5.716154 9.104455 1.488629 5.806961 10.357598 0.000000 7.891003 6.717280 2.607342 9.441210 6.972592 1.373321 10.091463 8.193481 1.206211 6.643913 5.190293 4.352320 6.351794 5.723533 4.048851 7.683441 5.810128 1.488774 9.134612 7.061611 0.000000 2.464289 6.783349 4.668894 2.650882 10.094687 8.506235 3.175422 9.568309 7.064757 4.290156 2.744965 5.095578 2.978433 5.136866 4.007671 1.115621 7.777088 6.370448 2.172531 9.137605 7.207362 0.000000 2.464270 6.783382 4.669048 2.650906 10.094402 8.505823 3.175367 9.568214 7.064714 4.290175 2.745071 5.095665 2.978482 5.136914 4.007782 1.115625 7.777146 6.370561 2.172508 9.137486 7.207231 1.752631 0.000000 6.791568 2.461028 4.835950 10.100503 2.644405 5.316658 9.568681 3.171537 6.312849 4.289328 5.114366 2.765533 5.146550 2.982647 4.034591 7.780816 1.113962 3.941958 9.140724 2.168811 5.229151 7.808917 7.609051 0.000000 6.792127 2.460972 4.837148 10.101253 2.645093 5.318596 9.569225 3.171052 6.314256 4.289801 5.115286 2.766568 5.147226 2.983241 4.035662 7.781572 1.113961 3.943232 9.141393 2.168776 5.230710 7.609750 7.809897 1.759559 0.000000 6.829675 4.844252 2.461036 9.113417 5.308735 2.646898 9.321850 6.313908 3.171319 5.124531 4.293997 2.772366 5.154742 4.044775 2.986509 7.056531 3.944086 1.114115 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0.09256 0.10823 0.31823 1.17417 0.81418 0.71910 0.79909 0.82178 0.91877 0.97704 0.08437 0.12245 0.31145 1.17417 0.81418 0.71941 0.79912 0.83581 0.90328 0.97798 0.09342 0.11013 0.31138 1.17455 0.81395 0.80792 0.17974 0.90747 0.83428 0.73564 0.09376 0.07807 0.14696 1.17455 0.81395 0.80778 0.17817 0.84386 0.89728 0.73635 0.07239 0.09987 0.14735 1.17455 0.81395 0.80772 0.17804 0.80810 0.93320 0.73634 0.06331 0.10885 0.14736 0.49214 0.18617 0.49214 0.18618 0.49421 0.19432 0.49422 0.19432 0.49395 0.19312 0.49394 0.19313 0.46778 0.14496 0.46743 0.14393 0.46722 0.14369 -3.9220 4.0296 0.1343 5.6247 -103.1508 -165.8416 -139.0326 3.9977 0.2605 -1.1176 32.8575 -29.8333 -3.0243 3.9977 0.2605 -1.1176 -32.9575 113.9884 34.0569 -107.5572 91.5327 10.7253 -12.4231 13.5623 15.9666 -3.4386 -7012.4696 -5315.5627 -170.5040 776.7306 35.6457 -624.7913 -87.0495 22.7349 -71.2117 -2192.3833 -1608.5519 -843.8961 -27.9483 -1.6728 -22.3652 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 0 342.3077999999999 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334636 0.000000 5.418827 5.523660 0.000000 4.044369 9.108934 6.781671 0.000000 9.116649 4.044157 6.999749 12.500774 0.000000 9.172093 7.009293 4.042834 10.800591 5.922429 0.000000 2.996076 8.316825 7.549884 2.327122 12.104447 11.554337 0.000000 8.317843 2.998901 7.724292 12.100443 2.327811 7.734273 11.283482 0.000000 8.405379 7.728723 2.997220 9.213140 7.730513 2.327683 10.344530 9.180614 0.000000 2.681879 2.674776 4.534876 6.460447 6.459898 7.494132 5.677320 5.672705 7.380030 0.000000 2.754431 4.534368 2.675476 5.048052 7.488330 6.462051 5.184573 7.378735 5.671542 2.427104 0.000000 4.536826 2.763657 2.762127 7.471282 5.067274 5.072417 7.371132 5.203723 5.205064 2.430157 2.429293 0.000000 1.804517 3.939560 3.940456 5.175344 7.459384 7.463271 4.686548 6.925703 6.925573 1.366456 1.366772 2.733391 0.000000 3.938559 1.807855 3.999006 7.447015 5.185265 6.370833 6.920023 4.695889 6.573850 1.360633 2.727852 1.372656 2.297044 0.000000 3.988864 3.994450 1.809418 6.332498 6.358351 5.185533 6.547099 6.566043 4.695969 2.727062 1.365130 1.365980 2.299273 2.299688 0.000000 1.887450 6.730454 5.073748 2.378648 10.178559 9.092692 2.481022 9.721942 7.871880 4.088330 2.849182 5.209056 2.797706 5.078516 4.204078 0.000000 6.738481 1.885771 5.252669 10.177659 2.378446 5.612048 9.726101 2.481680 6.794233 4.088420 5.222706 2.868685 5.090345 2.807825 4.226150 7.834430 0.000000 6.793888 5.258114 1.884975 8.628806 5.605481 2.378211 9.221713 6.793150 2.481308 5.227203 4.091107 2.872273 5.094069 4.236507 2.808332 6.781623 4.356626 0.000000 2.776789 8.024607 6.523687 1.399331 11.614616 10.560446 1.247290 11.022948 9.227355 5.350261 4.361880 6.697732 4.165458 6.461818 5.718480 1.514507 9.252557 8.272037 0.000000 8.029881 2.777473 6.715479 11.613171 1.400074 6.489567 11.025580 1.246531 7.984811 5.348295 6.710578 4.382234 6.471678 4.175769 5.741404 9.251523 1.515433 5.639465 10.633213 0.000000 8.099631 6.721862 2.776575 9.460519 6.485800 1.399413 10.326399 7.985480 1.246737 6.714438 5.349657 4.385607 6.474242 5.751643 4.176419 7.849387 5.641887 1.515385 9.288833 6.776068 0.000000 2.483395 6.799001 4.642935 2.649369 10.053749 8.641426 3.189404 9.746464 7.344259 4.262745 2.706989 5.056770 2.954124 5.095575 3.964316 1.101072 7.755799 6.382432 2.164687 9.201295 7.376139 0.000000 2.483380 6.792493 4.627072 2.653200 10.043323 8.625280 3.190122 9.739224 7.329886 4.257944 2.694659 5.045765 2.947822 5.088136 3.951519 1.101049 7.746097 6.366251 2.164551 9.192027 7.360813 1.773904 0.000000 6.810909 2.483404 4.829408 10.054358 2.646249 5.046098 9.751776 3.186803 6.224360 4.267387 5.074424 2.725984 5.111667 2.966287 3.988677 7.758407 1.101141 3.842173 9.203509 2.161102 5.076995 7.733645 7.516194 0.000000 6.813499 2.483283 4.830834 10.057101 2.645200 5.047720 9.757325 3.185463 6.223395 4.268365 5.075865 2.726426 5.113113 2.966246 3.989527 7.760463 1.101164 3.844913 9.207760 2.161315 5.077203 7.527817 7.724097 1.778571 0.000000 6.851512 4.830681 2.481991 8.963640 5.035155 2.647680 9.400756 6.217388 3.186782 5.076380 4.268917 2.724874 5.113942 3.994820 2.962619 7.016325 3.838065 1.101146 8.515171 5.069516 2.161942 6.542478 6.763285 3.577441 3.108947 0.000000 6.853291 4.840568 2.482061 8.961190 5.045074 2.646042 9.397374 6.227695 3.186358 5.082861 4.271730 2.734437 5.118063 4.003867 2.967960 7.016393 3.849105 1.101169 8.512400 5.079460 2.162058 6.780135 6.526854 3.116269 3.592187 1.778184 0.000000 4.745742 9.948602 7.776289 0.995815 13.427295 11.791501 2.413585 12.946797 10.175243 7.280804 6.007160 8.420784 6.040087 8.330342 7.308299 3.255177 11.088752 9.624606 1.969775 12.505134 10.447056 3.567360 3.571494 10.984173 10.987635 9.953679 9.950363 0.000000 9.955415 4.747084 7.994968 13.427064 0.995816 6.741205 12.950477 2.415205 8.643873 7.279887 8.437050 6.026804 8.342014 6.050534 7.333888 11.089226 3.255480 6.577048 12.506292 1.970584 7.397153 10.983316 10.973490 3.564548 3.562851 5.997413 6.007210 14.342914 0.000000 10.018681 8.004535 4.746077 11.403561 6.742297 0.995796 12.295810 8.648129 2.415797 8.442523 7.281675 6.031749 8.345483 7.346165 6.051094 9.819535 6.584000 3.255495 11.258279 7.401601 1.970463 9.334913 9.318999 6.009105 6.009860 3.565943 3.564050 12.385357 7.506984 0.000000 0.2527611 0.1154845 0.0793868 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= 226 226 227 227 228 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 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= 12246 NPrTT= 61191 LenC2= 9265 LenP2D= 27530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.55D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 231 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2156.22814022749 -2156.05866546075 0.169474766739 -2156.59021868053 -0.531553219774 -2156.50292563192 0.087293048610 -2156.71111991887 -0.208194286952 -2156.73101694406 -0.019897025187 -2156.73234261381 -0.001325669749 -2156.73252171088 -0.000179097076 -2156.73253769302 -0.000015982141 -2156.73262620088 -0.000088507856 -2156.73262535402 0.000000846863 -2156.73262657552 -0.000001221500 -2156.73262666350 -0.000000087985 -2156.73262669235 -0.000000028851 -2156.73262669586 -0.000000003505 -2156.73262669614 -0.000000000279 -2156.73262669612 0.000000000017 -2156.73262669613 -0.000000000009 -2156.73262670 18 2.150852237634e+03 -9.101250834759e+03 2.790185960918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54304594e+00 1.58534979e+00 5.28542107e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000475508 -0.032738692 -0.000952940 0.015406976 -0.027947227 -0.000887948 0.027470162 0.016039373 0.000341220 0.010336367 0.027227337 0.000736482 -0.022611614 0.018238937 0.000614295 -0.028677966 -0.003978794 0.000001875 0.019881167 -0.065081698 -0.001984229 0.015594083 -0.066588997 -0.001986246 0.047374979 0.049376836 0.001234289 -0.001196514 0.000502644 0.000031502 0.000000607 0.000989728 0.000025514 -0.002411799 0.001939238 0.000078834 -0.023807398 0.010323826 0.000427421 0.018546486 0.018500162 0.000441941 0.003670855 -0.026413557 -0.000806692 -0.010745398 0.029624513 0.000908402 -0.004780922 0.028602436 0.000870583 -0.018698865 -0.022292662 -0.000553275 -0.000349069 0.047997234 0.001396741 -0.023973256 0.042620809 0.001330192 -0.042381858 -0.024467571 -0.000532254 0.003620215 -0.007155481 -0.004032915 0.003670509 -0.007356976 0.003582682 0.000118290 -0.007367404 0.003182294 0.000086896 -0.007174551 -0.003605298 0.003880066 0.006330623 -0.003303492 0.003944355 0.006121597 0.003625961 -0.004779412 -0.002880965 -0.000060170 0.005545777 -0.000092180 -0.000018579 0.004790772 -0.002898538 -0.000106189 0.066588997 0.018859547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2156.76111674486 -2156.76116227671 -0.000045531850 -2156.76116229826 -0.000000021551 -2156.76116268159 -0.000000383332 -2156.76116286180 -0.000000180207 -2156.76116287363 -0.000000011825 -2156.76116287563 -0.000000002006 -2156.76116287592 -0.000000000284 -2156.76116287589 0.000000000031 -2156.76116287588 0.000000000005 -2156.76116288 10 2.149636964093e+03 -9.036864650691e+03 2.758641846630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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-0.00785 -0.00423 -0.00261 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74112 1.22722 0.97931 1.00608 1.10170 0.86024 1.78885 1.79489 1.80987 0.21183 0.21113 0.20888 0.58289 0.65894 0.84781 0.27630 0.46869 0.87243 0.74112 1.22722 0.97939 1.00592 1.10275 0.85663 1.78781 1.79570 1.81004 0.21215 0.21088 0.20883 0.56809 0.67044 0.85037 0.25954 0.48532 0.87380 0.74112 1.22723 0.97931 1.00597 1.10123 0.85519 1.79097 1.79264 1.81008 0.21182 0.21124 0.20886 0.60753 0.63163 0.85036 0.36456 0.39080 0.87857 1.13238 0.85937 0.95539 0.88944 1.03801 1.13865 1.26644 0.24707 0.36930 0.51338 1.13237 0.85937 0.95512 0.88948 0.98786 1.18873 1.26671 0.20153 0.41647 0.51417 1.13237 0.85937 0.95519 0.88933 1.03992 1.13713 1.26644 0.26478 0.35252 0.51352 1.13257 0.85913 0.98106 0.85325 1.25055 1.10936 1.00814 0.37783 0.27088 0.37084 1.13257 0.85912 0.98148 0.85350 1.30920 1.05147 1.00681 0.44865 0.19698 0.36932 1.13257 0.85912 0.98135 0.85346 1.23492 1.12549 1.00726 0.39363 0.25292 0.36981 1.15971 0.83033 0.88502 0.73710 0.91773 1.13262 0.89083 -0.15787 0.24940 0.28347 1.15969 0.83033 0.88111 0.73802 1.02830 1.02032 0.89895 0.04792 0.03162 0.30303 1.15969 0.83035 0.87866 0.73466 1.12314 0.92182 0.90481 0.23234 -0.16170 0.32015 1.17444 0.81419 0.77692 0.51453 0.89923 0.87251 0.77178 0.06056 0.23616 0.24057 1.17445 0.81417 0.77745 0.51332 0.89056 0.88025 0.77121 0.12254 0.15445 0.23930 1.17445 0.81415 0.77830 0.50915 0.87884 0.89353 0.76965 0.19590 0.06323 0.23733 1.17425 0.81417 0.72049 0.80204 0.84761 0.84897 0.98313 0.08602 0.12545 0.29252 1.17425 0.81417 0.71980 0.80178 0.80044 0.90052 0.97871 0.08670 0.13053 0.28567 1.17425 0.81417 0.72009 0.80163 0.79983 0.90021 0.97962 0.10885 0.10534 0.28563 1.17467 0.81396 0.80807 0.22686 0.90186 0.80678 0.71537 0.10448 0.06210 0.16188 1.17467 0.81395 0.80796 0.22475 0.84521 0.86287 0.71613 0.08269 0.08343 0.16244 1.17467 0.81395 0.80791 0.22441 0.79432 0.91386 0.71628 0.05850 0.10770 0.16235 0.49885 0.18220 0.49877 0.18208 0.50003 0.19145 0.49999 0.19138 0.49980 0.19020 0.49986 0.19025 0.47048 0.14098 0.47017 0.13992 0.47007 0.13963 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 S S O O O O O O N N N C C C C C C C C C H H H H H H H H H 0.351832 0.354017 0.340892 -0.409413 -0.411824 -0.410574 -0.213609 -0.209101 -0.210523 0.071652 0.060695 0.056086 -0.360875 -0.337694 -0.314538 -0.694639 -0.692555 -0.689633 0.223985 0.225903 0.226052 0.318947 0.319145 0.308517 0.308629 0.309994 0.309891 0.388537 0.389909 0.390293 0.00000 -1.48796396e+00 1.57194399e+00 5.09886040e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7820 3.9955 0.1296 5.5031 -107.1687 -170.8378 -139.7256 3.3461 0.3356 -1.3267 32.0753 -31.5937 -0.4816 3.3461 0.3356 -1.3267 -87.8001 99.1773 34.2801 -70.9562 143.3157 13.2362 -13.8894 16.4199 15.2154 -2.8079 -7655.2756 -5354.6410 -171.7434 811.2853 46.0728 -596.5849 -90.3942 26.3586 -70.1150 -2380.3028 -1701.5430 -822.3877 -36.9270 -2.1950 -14.3446 0 -2156.7611629 5.003E-9 1.42E-4 23.8472141,-23.4891736,-0.3580405,2.48775,0.2495165,-0.9863424 C01 [X(C9H9N3O6S3)] -1.487964 1.571944 0.0509886 @ -0.000168762 0.000019185 0.000022837 0.000126744 0.000114721 0.000057899 0.000050915 -0.000175545 0.000042665 0.000017306 0.000011431 -0.000190757 -0.000017865 -0.000019813 -0.000134653 -0.000011783 0.000025757 0.000096232 -0.000053907 0.000022607 -0.000270644 0.000043704 0.000031185 -0.000185461 0.000013357 -0.000051604 0.000127135 -0.000030813 -0.000012050 0.000137964 0.000034350 -0.000007091 0.000119251 -0.000012531 0.000041944 0.000176232 0.000207109 -0.000017901 -0.000093557 -0.000073836 -0.000202288 -0.000287039 -0.000074039 0.000195573 -0.000217899 -0.000034757 -0.000027874 -0.000255281 0.000065324 -0.000026368 -0.000166293 0.000066921 -0.000010064 0.000144004 0.000132820 -0.000015148 0.000754351 -0.000120802 -0.000068718 0.000524335 -0.000083672 0.000113474 -0.000364040 0.000039286 0.000004667 -0.000029158 -0.000063796 0.000017826 0.000024158 0.000035364 0.000026431 0.000024911 -0.000028262 -0.000013438 -0.000028380 0.000001989 -0.000034661 -0.000031282 -0.000007072 0.000013465 0.000027925 0.000006245 0.000035868 -0.000020438 -0.000021366 0.000018752 -0.000014018 -0.000038172 -0.000010324 0.000009001 342.3077999999999 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254271 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H9N3O6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.3077999999999 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25745.inp" -scrdir="/scratch/" chk=000254271-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 000254271 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 32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000754 0.000143 0.027578 0.006034 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.300664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.8246883808 252 576 252 90 90 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 0 342.3077999999999 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334636 0.000000 5.418827 5.523660 0.000000 4.044368 9.108933 6.781671 0.000000 9.116649 4.044157 6.999749 12.500773 0.000000 9.172093 7.009293 4.042834 10.800591 5.922429 0.000000 2.996075 8.316824 7.549884 2.327122 12.104447 11.554337 0.000000 8.317844 2.998901 7.724292 12.100443 2.327811 7.734273 11.283482 0.000000 8.405379 7.728723 2.997220 9.213140 7.730513 2.327683 10.344530 9.180614 0.000000 2.681879 2.674776 4.534876 6.460447 6.459898 7.494132 5.677320 5.672705 7.380030 0.000000 2.754431 4.534368 2.675476 5.048052 7.488329 6.462051 5.184574 7.378734 5.671542 2.427104 0.000000 4.536827 2.763658 2.762126 7.471282 5.067274 5.072416 7.371133 5.203723 5.205063 2.430158 2.429293 0.000000 1.804517 3.939560 3.940456 5.175344 7.459385 7.463271 4.686548 6.925703 6.925573 1.366457 1.366772 2.733392 0.000000 3.938559 1.807855 3.999006 7.447015 5.185266 6.370833 6.920022 4.695890 6.573850 1.360633 2.727852 1.372657 2.297044 0.000000 3.988864 3.994450 1.809419 6.332497 6.358351 5.185533 6.547099 6.566043 4.695969 2.727062 1.365129 1.365980 2.299273 2.299687 0.000000 1.887449 6.730454 5.073748 2.378648 10.178559 9.092692 2.481023 9.721942 7.871880 4.088330 2.849182 5.209056 2.797705 5.078516 4.204077 0.000000 6.738481 1.885771 5.252668 10.177658 2.378447 5.612048 9.726101 2.481680 6.794233 4.088420 5.222705 2.868685 5.090345 2.807825 4.226150 7.834429 0.000000 6.793888 5.258115 1.884974 8.628805 5.605482 2.378211 9.221713 6.793151 2.481307 5.227203 4.091107 2.872273 5.094070 4.236508 2.808333 6.781622 4.356626 0.000000 2.776789 8.024607 6.523687 1.399331 11.614616 10.560446 1.247291 11.022948 9.227354 5.350261 4.361881 6.697732 4.165458 6.461817 5.718479 1.514508 9.252557 8.272037 0.000000 8.029881 2.777473 6.715479 11.613170 1.400074 6.489567 11.025580 1.246531 7.984811 5.348296 6.710577 4.382234 6.471678 4.175769 5.741404 9.251523 1.515433 5.639466 10.633213 0.000000 8.099631 6.721862 2.776575 9.460520 6.485800 1.399413 10.326400 7.985480 1.246737 6.714439 5.349657 4.385606 6.474242 5.751643 4.176420 7.849387 5.641886 1.515385 9.288833 6.776067 0.000000 2.483394 6.799001 4.642935 2.649368 10.053748 8.641426 3.189404 9.746463 7.344258 4.262744 2.706989 5.056770 2.954124 5.095574 3.964316 1.101071 7.755799 6.382432 2.164686 9.201295 7.376139 0.000000 2.483379 6.792492 4.627072 2.653200 10.043322 8.625280 3.190123 9.739224 7.329885 4.257944 2.694659 5.045765 2.947821 5.088135 3.951518 1.101050 7.746097 6.366250 2.164551 9.192027 7.360813 1.773904 0.000000 6.810908 2.483404 4.829408 10.054357 2.646249 5.046098 9.751776 3.186803 6.224360 4.267387 5.074423 2.725983 5.111667 2.966286 3.988677 7.758407 1.101141 3.842173 9.203508 2.161102 5.076995 7.733645 7.516193 0.000000 6.813500 2.483283 4.830834 10.057101 2.645200 5.047719 9.757325 3.185463 6.223395 4.268365 5.075865 2.726426 5.113114 2.966247 3.989527 7.760462 1.101163 3.844914 9.207760 2.161315 5.077202 7.527816 7.724097 1.778570 0.000000 6.851512 4.830680 2.481991 8.963639 5.035155 2.647680 9.400757 6.217387 3.186782 5.076380 4.268917 2.724873 5.113943 3.994820 2.962620 7.016325 3.838064 1.101146 8.515170 5.069516 2.161943 6.542478 6.763284 3.577440 3.108947 0.000000 6.853290 4.840567 2.482061 8.961189 5.045074 2.646042 9.397374 6.227694 3.186358 5.082861 4.271729 2.734436 5.118063 4.003867 2.967960 7.016393 3.849104 1.101170 8.512400 5.079460 2.162058 6.780135 6.526853 3.116269 3.592186 1.778184 0.000000 4.745741 9.948602 7.776290 0.995816 13.427296 11.791501 2.413585 12.946797 10.175243 7.280804 6.007161 8.420785 6.040087 8.330342 7.308299 3.255177 11.088752 9.624606 1.969775 12.505134 10.447057 3.567360 3.571494 10.984173 10.987635 9.953679 9.950363 0.000000 9.955416 4.747084 7.994968 13.427064 0.995816 6.741204 12.950477 2.415205 8.643873 7.279887 8.437049 6.026804 8.342014 6.050534 7.333888 11.089226 3.255481 6.577048 12.506292 1.970584 7.397152 10.983316 10.973490 3.564548 3.562851 5.997412 6.007209 14.342914 0.000000 10.018681 8.004536 4.746077 11.403560 6.742298 0.995796 12.295811 8.648129 2.415797 8.442524 7.281675 6.031748 8.345484 7.346165 6.051095 9.819535 6.584000 3.255495 11.258279 7.401601 1.970463 9.334913 9.318999 6.009105 6.009860 3.565943 3.564050 12.385357 7.506984 0.000000 C9H9N3O6S3 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 0 342.3077999999999 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,4,7,5,8,6,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,15,17)(14,16,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,16.1,18.1/rA:30SSSOOOO1O1O1N2N2N2C3C3C3CCCC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s1s10s11;s2s10s12;s3s11s12;s1;s2;s3;s4s7s16;s5s8s17;s6s9s18;s16;s16;s17;s17;s18;s18;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2527611 0.1154845 0.0793868 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= 12246 NPrTT= 61191 LenC2= 9265 LenP2D= 27530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.55D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 231 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2156.24281690959 -2155.98122960646 0.261587303132 -2156.56664158344 -0.585411976985 -2156.35451472142 0.212126862023 -2156.71315763436 -0.358642912941 -2156.75817076479 -0.045013130429 -2156.76074804495 -0.002577280163 -2156.76111620100 -0.000368156048 -2156.76115385373 -0.000037652731 -2156.76116102837 -0.000007174636 -2156.76114054718 0.000020481184 -2156.76113988049 0.000000666696 -2156.76114065933 -0.000000778842 -2156.76114090217 -0.000000242842 -2156.76114094771 -0.000000045540 -2156.76114095138 -0.000000003671 -2156.76114095184 -0.000000000462 -2156.76114095184 0.000000000001 -2156.76114095183 0.000000000010 -2156.76114095 19 2.149637039895e+03 -9.036864836489e+03 2.758641967261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225734. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.57D-14 1.08D-09 XBig12= 5.48D+02 1.41D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.57D-14 1.08D-09 XBig12= 3.18D+02 4.00D+00. 90 vectors produced by pass 2 Test12= 1.57D-14 1.08D-09 XBig12= 1.96D+00 1.67D-01. 90 vectors produced by pass 3 Test12= 1.57D-14 1.08D-09 XBig12= 3.91D-03 6.55D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.08D-09 XBig12= 1.77D-06 1.25D-04. 28 vectors produced by pass 5 Test12= 1.57D-14 1.08D-09 XBig12= 1.60D-10 1.50D-06. 2 vectors produced by pass 6 Test12= 1.57D-14 1.08D-09 XBig12= 3.31D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 475 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.259 -0.901 233.500 0.102 0.070 82.586 506.695 0.043 506.076 0.266 0.313 130.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2017.900S 2018-02-14T11:58:46.000+01:00 -88.13299 -88.13073 -88.12764 -18.83668 -18.83481 -18.82941 -18.79578 -18.79385 -18.78844 -14.04355 -14.04040 -14.03799 -10.07043 -10.06842 -10.06302 -10.03435 -10.03261 -10.03057 -9.97040 -9.96828 -9.96155 -7.73384 -7.73151 -7.72842 -5.75712 -5.75480 -5.75165 -5.75161 -5.74926 -5.74613 -5.74339 -5.74106 -5.73808 -1.04463 -1.04263 -1.03736 -0.97996 -0.96614 -0.96420 -0.95868 -0.86923 -0.86895 -0.77323 -0.76748 -0.76527 -0.70002 -0.69717 -0.67791 -0.61018 -0.60724 -0.57153 -0.56300 -0.55275 -0.53728 -0.48816 -0.47556 -0.47448 -0.46013 -0.45620 -0.45068 -0.44348 -0.43730 -0.43555 -0.43354 -0.42844 -0.40616 -0.39159 -0.38338 -0.38177 -0.37448 -0.36279 -0.36086 -0.35525 -0.34585 -0.34169 -0.33789 -0.33093 -0.32272 -0.31904 -0.30274 -0.30086 -0.29539 -0.26513 -0.26122 -0.25647 -0.24481 -0.24279 -0.24137 -0.23648 -0.23211 -0.10091 -0.09864 -0.07805 -0.07515 -0.07009 -0.04213 -0.03044 -0.02646 -0.01146 0.01832 0.02089 0.02974 0.03375 0.03415 0.04158 0.06726 0.09311 0.09534 0.12484 0.12657 0.13477 0.13827 0.14100 0.15433 0.16822 0.16886 0.18102 0.18712 0.19126 0.21329 0.21620 0.21672 0.22109 0.22335 0.22605 0.24677 0.24886 0.25427 0.25791 0.27284 0.28332 0.28966 0.29045 0.30725 0.32177 0.32822 0.33928 0.34865 0.35327 0.36200 0.36464 0.36651 0.37298 0.38366 0.39636 0.39794 0.42391 0.43566 0.45010 0.45091 0.46525 0.46938 0.47320 0.50026 0.52011 0.52179 0.52747 0.54521 0.56560 0.56964 0.57033 0.57531 0.57904 0.58094 0.58890 0.59409 0.59585 0.61392 0.62261 0.62863 0.63186 0.63272 0.64180 0.64903 0.67600 0.67980 0.69755 0.70488 0.72409 0.72818 0.76295 0.76949 0.77130 0.77542 0.79244 0.79365 0.80363 0.81521 0.82426 0.85714 0.86959 0.87478 0.90410 0.92570 0.92804 0.92977 0.97035 0.99010 1.00347 1.00624 1.02198 1.03716 1.04701 1.05618 1.07124 1.09456 1.13297 1.22796 1.23209 1.24832 1.30269 1.43731 1.45299 1.53601 1.53819 1.54351 1.62644 1.63434 1.64205 5.08126 5.09245 5.09681 5.10333 5.11061 5.11490 5.20417 5.22512 5.24075 7.34381 7.46977 7.47731 22.35675 22.37060 22.37554 22.40263 22.40977 22.41081 22.55362 22.57303 22.58383 31.44599 31.51222 31.52234 41.42187 41.42408 41.42953 41.48676 41.49165 41.49533 191.58665 191.73702 191.74513 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 S S O O O O O O N N N C C C C C C C C C H H H H H H H H H 0.351826 0.354018 0.340903 -0.409412 -0.411822 -0.410575 -0.213612 -0.209097 -0.210524 0.071656 0.060705 0.056066 -0.360872 -0.337674 -0.314531 -0.694657 -0.692563 -0.689677 0.223996 0.225894 0.226057 0.318946 0.319147 0.308519 0.308632 0.310008 0.309900 0.388536 0.389911 0.390295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S O O O O O O N N N C C C C C C C C C 0.351826 0.354018 0.340903 -0.020875 -0.021911 -0.020280 -0.213612 -0.209097 -0.210524 0.071656 0.060705 0.056066 -0.360872 -0.337674 -0.314531 -0.056564 -0.075412 -0.069769 0.223996 0.225894 0.226057 0.00000 -1.45316100e+00 1.60505877e+00 -1.84201330e-03 3.07258631e+02 -9.01390797e-01 2.33500307e+02 1.01561624e-01 7.03002018e-02 8.25859281e+01 -3.6307 -2.2134 -0.0015 -0.0004 0.0019 2.0487 17.0427 19.5041 21.4321 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 17.0285 19.4956 21.4210 25.3071 30.2591 37.9452 40.0153 47.6429 71.5900 80.3124 91.9474 93.9485 139.0762 153.7459 157.7146 159.9201 164.9570 171.1947 200.5894 253.5537 342.5594 362.2583 381.6187 413.7104 442.5351 455.6947 494.1151 498.2178 498.5674 501.5400 565.3103 566.8867 568.4198 610.1061 613.3281 628.2944 631.0855 633.1076 740.0958 747.1550 750.9940 786.3251 796.3736 797.4434 873.3127 873.6072 874.5920 893.5536 898.0748 898.3874 901.5247 1045.3561 1048.0926 1051.4795 1138.3676 1141.6342 1143.2468 1179.1270 1193.7449 1200.6529 1224.0004 1230.3455 1232.1428 1253.9076 1323.2163 1327.2462 1328.6520 1391.5787 1404.8282 1407.6005 1415.6726 1427.2776 1671.5077 1672.8762 1674.3710 3051.0840 3051.9803 3055.6069 3118.3495 3119.2635 3121.8738 3517.9412 3518.8079 3520.0899 8.7543 9.5710 11.5165 12.0466 9.6313 5.7041 8.5291 9.4581 2.7057 2.8985 3.5029 8.8913 15.8052 9.6406 9.5369 9.7960 11.8838 11.7036 11.0604 12.0711 9.8793 12.1739 9.7000 15.3888 15.0176 15.6176 11.8579 1.7825 1.7901 1.7946 4.7236 4.8213 4.8433 12.1486 11.2985 1.3816 1.3589 1.3545 6.9635 6.7876 7.0464 12.6251 13.2410 13.0092 4.9983 4.9184 4.9544 12.9535 1.7916 1.7851 1.7607 2.2130 2.2003 2.1769 1.1385 1.1342 1.1367 12.1222 7.2534 5.4745 1.5539 1.5604 1.4390 5.1643 2.2258 2.2010 2.2171 9.5189 1.1023 1.1835 1.2723 3.6063 8.9527 8.9692 9.0210 1.0582 1.0582 1.0586 1.1041 1.1042 1.1039 1.0641 1.0642 1.0642 0.0015 0.0021 0.0031 0.0045 0.0052 0.0048 0.0080 0.0126 0.0082 0.0110 0.0174 0.0462 0.1801 0.1343 0.1398 0.1476 0.1905 0.2021 0.2622 0.4572 0.6830 0.9413 0.8323 1.5518 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