Gaussian 09 GINC-KIMIK2034 CBGUSER 000081226 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.0364 0 1 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24112.inp" -scrdir="/scratch/" chk=000081226.chk nprocshared=4 mem=7GB #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 000081226 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 6 6 6 7 8 8 8 5 6 7 5 5 7 9 10 8 11 12 13 1.4265 1.4119 1.2302 1.2316 1.2331 1.5139 1.0964 1.0964 1.5056 1.0936 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 3 1 1 1 7 7 9 2 2 6 7 7 7 11 11 12 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 3 4 4 7 9 10 9 10 10 6 8 8 11 12 13 12 13 13 113.8999 113.218 117.2362 129.5458 110.6788 110.4349 110.3999 107.0909 107.1049 111.0327 122.4077 121.3003 116.2919 109.7161 109.5984 109.6032 108.8503 108.84 110.2151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 4 1 1 9 9 10 10 2 2 2 6 6 6 1 1 1 1 1 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 6 6 6 5 7 7 7 7 7 7 8 8 8 8 8 8 3 4 7 9 10 1 2 8 2 8 2 8 11 12 13 11 12 13 0.0039 -179.9795 179.9998 -61.5853 61.5896 -179.9808 0.579 -179.4445 -119.8505 60.126 120.9746 -59.0488 0.0456 119.5125 -119.4118 -179.9312 -60.4643 60.6114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1625 LenP2D= 6066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.70D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00576 0.00673 0.00944 0.01530 0.02798 0.02901 0.06539 0.06933 0.07345 0.07554 0.10210 0.11827 0.14020 0.15961 0.16169 0.16351 0.20951 0.23597 0.25102 0.25187 0.29977 0.31247 0.31885 0.33483 0.34097 0.34446 0.34508 0.34758 0.35044 0.43700 0.77407 0.92278 0.93053 RFO step: Lambda=-1.99409207D-06. 1 2 3 0.00180334 0.00000222 0.00000000 0.00000286 0.00000201 0.00000201 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.88708 2.78652 2.36236 2.40287 2.36776 2.91327 2.09238 2.09228 2.88007 2.07918 2.09087 2.09090 1.94365 2.03858 1.96119 2.28341 1.88954 1.92923 1.92933 1.91609 1.91703 1.88280 2.14954 2.15248 1.98117 1.91162 1.93577 1.93479 1.90582 1.90526 1.86984 0.00056 -3.14104 -3.13733 -1.03804 1.04535 3.14159 0.01031 -3.13148 -2.09717 1.04422 2.11848 -1.02332 0.00847 2.11326 -2.09499 -3.13292 -1.02813 1.04681 0.00008 -0.00080 0.00032 -0.00008 0.00042 0.00023 0.00014 0.00014 0.00015 0.00007 0.00004 0.00005 -0.00015 -0.00001 -0.00017 0.00018 0.00002 0.00008 0.00008 -0.00007 -0.00006 -0.00005 0.00013 0.00000 -0.00013 -0.00009 0.00006 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00008 0.00008 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00003 -0.00016 -0.00092 0.00028 -0.00048 -0.00002 0.00040 0.00017 0.00017 0.00043 0.00018 0.00003 0.00004 0.00111 -0.00014 -0.00013 0.00027 0.00048 0.00060 0.00061 -0.00071 -0.00071 -0.00029 0.00017 -0.00019 0.00004 -0.00041 0.00029 0.00019 -0.00012 -0.00017 0.00023 0.00002 -0.00002 0.00010 -0.00010 0.00031 -0.00005 0.00065 0.00000 0.00005 -0.00061 0.00127 0.00061 0.00009 -0.00014 0.00045 0.00075 0.00052 0.00111 0.00111 -0.00169 0.00007 -0.00024 0.00019 0.00031 0.00025 0.00024 0.00009 0.00005 0.00001 0.00004 -0.00124 0.00017 -0.00072 0.00055 0.00011 0.00056 0.00059 -0.00044 -0.00032 -0.00051 0.00043 -0.00004 -0.00039 -0.00041 0.00019 -0.00005 0.00017 0.00002 0.00009 0.00007 0.00030 0.00050 0.00037 0.00048 0.00028 0.00138 0.00148 0.00089 0.00099 0.00197 0.00207 0.00179 0.00185 0.00205 0.00168 0.00174 0.00195 0.00095 -0.00261 0.00035 -0.00072 0.00017 0.00071 0.00042 0.00041 0.00052 0.00022 0.00004 0.00007 -0.00013 0.00004 -0.00085 0.00081 0.00059 0.00116 0.00120 -0.00115 -0.00104 -0.00080 0.00059 -0.00023 -0.00036 -0.00081 0.00048 0.00014 0.00005 -0.00015 0.00032 0.00009 0.00028 0.00061 0.00027 0.00079 0.00023 0.00203 0.00148 0.00094 0.00039 0.00324 0.00268 0.00188 0.00171 0.00251 0.00243 0.00226 0.00306 2.88804 2.78391 2.36271 2.40216 2.36793 2.91398 2.09280 2.09269 2.88059 2.07940 2.09091 2.09098 1.94351 2.03861 1.96035 2.28422 1.89013 1.93039 1.93054 1.91494 1.91599 1.88200 2.15013 2.15224 1.98081 1.91081 1.93625 1.93493 1.90587 1.90511 1.87016 0.00064 -3.14077 -3.13673 -1.03778 1.04614 -3.14137 0.01234 -3.13000 -2.09623 1.04461 2.12172 -1.02063 0.01035 2.11497 -2.09248 -3.13049 -1.02587 1.04987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000159 0.004182 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901085e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 6 6 6 7 8 8 8 5 6 7 5 5 7 9 10 8 11 12 13 1.5278 1.4746 1.2501 1.2715 1.253 1.5416 1.1072 1.1072 1.5241 1.1003 1.1064 1.1065 -DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 5 1 1 3 1 1 1 7 7 9 2 2 6 7 7 7 11 11 12 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 3 4 4 7 9 10 9 10 10 6 8 8 11 12 13 12 13 13 111.3628 116.8019 112.3681 130.83 108.2626 110.5369 110.5427 109.7836 109.8374 107.8764 123.1595 123.3279 113.5126 109.5279 110.9114 110.8552 109.1954 109.1633 107.1339 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 5 5 5 4 1 1 9 9 10 10 2 2 2 6 6 1 1 1 1 1 3 6 6 6 6 6 6 7 7 7 7 7 5 5 6 6 6 5 7 7 7 7 7 7 8 8 8 8 8 3 4 7 9 10 1 2 8 2 8 2 8 11 12 13 11 12 0.0318 -179.9685 -179.756 -59.4755 59.894 -180.0003 0.5908 -179.4207 -120.1589 59.8295 121.3799 -58.6316 0.4855 121.0808 -120.034 -179.503 -58.9076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.0364 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 2.686733 0.000000 2.221970 4.703106 0.000000 2.272825 4.833046 2.229687 0.000000 1.426524 4.112127 1.231625 1.233137 0.000000 1.411899 2.408659 2.489165 3.502486 2.379163 0.000000 2.407313 1.230168 3.996325 4.679875 3.711423 1.513949 0.000000 3.783132 2.388413 4.935377 6.020322 4.940408 2.564777 1.505579 0.000000 2.067965 3.080213 2.474267 3.819777 2.666587 1.096394 2.114181 2.788614 0.000000 2.067566 3.086380 2.474000 3.819063 2.666115 1.096431 2.114392 2.780613 1.807519 0.000000 4.545430 2.513706 5.937091 6.817334 5.816446 3.489187 2.138602 1.093590 3.768464 3.763783 0.000000 4.113003 3.088155 4.965736 6.251297 5.125321 2.826611 2.136451 1.092705 2.606525 3.157224 1.778236 0.000000 4.108229 3.087761 4.966400 6.245158 5.121783 2.827839 2.136599 1.092822 3.171939 2.599075 1.778218 1.792628 0.000000 5.6460333 1.0318697 0.8823815 -10.02058 -9.99308 -9.92228 -1.21415 -1.04516 -1.02351 -0.99193 -0.75431 -0.70233 -0.60707 -0.54321 -0.53663 -0.51510 -0.48319 -0.47449 -0.44581 -0.41352 -0.40473 -0.38126 -0.36041 -0.34236 -0.31048 -0.30820 -0.29921 -0.27863 -0.22564 -0.12885 -0.08369 -0.03625 0.05256 0.06235 0.10372 0.11708 0.14860 0.15522 0.16015 0.16161 0.19750 0.22223 0.23023 0.23251 0.25732 0.26926 0.29639 0.33008 0.35604 0.39522 0.42547 0.44499 0.45253 0.45458 0.51528 0.57544 0.58356 0.62282 0.62525 0.65495 0.67464 0.70074 0.70662 0.72846 0.79884 0.82291 0.82703 0.88320 0.89787 0.96760 1.01157 1.04599 1.07030 1.08229 1.10747 1.24788 1.56322 1.61800 1.68710 1.74674 22.37012 22.53802 22.59274 31.09699 41.40968 41.48435 41.49756 41.53159 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 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 -18.86151 -18.84060 -18.83720 -18.78160 -14.27965 -10.02058 -9.99308 -9.92228 -1.21415 -1.04516 -1.02351 -0.99193 -0.75431 -0.70233 -0.60707 -0.54321 -0.53663 -0.51510 -0.48319 -0.47449 -0.44581 -0.41352 -0.40473 -0.38126 -0.36041 -0.34236 -0.31048 -0.30820 -0.29921 -0.27863 -0.22564 -0.12885 -0.08369 -0.03625 0.05256 0.06235 0.10372 0.11708 0.14860 0.15522 0.16015 0.16161 0.19750 0.22223 0.23023 0.23251 0.25732 0.26926 0.29639 0.33008 0.35604 0.39522 0.42547 0.44499 0.45253 0.45458 0.51528 0.57544 0.58356 0.62282 0.62525 0.65495 0.67464 0.70074 0.70662 0.72846 0.79884 0.82291 0.82703 0.88320 0.89787 0.96760 1.01157 1.04599 1.07030 1.08229 1.10747 1.24788 1.56322 1.61800 1.68710 1.74674 22.37012 22.53802 22.59274 31.09699 41.40968 41.48435 41.49756 41.53159 0.58050 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04138 0.05188 -0.09751 0.03830 0.01135 0.00715 -0.04848 -0.00001 0.00830 -0.03034 -0.00383 -0.00012 0.00120 -0.00060 -0.03252 -0.02560 0.02787 0.00002 0.00001 -0.00198 -0.00002 -0.01067 0.00016 0.00000 -0.00039 0.05510 0.02864 -0.00024 -0.00709 -0.00840 -0.00656 -0.00059 0.02382 -0.00795 -0.00057 -0.00549 -0.00966 -0.00047 -0.00005 -0.01108 0.00369 0.00013 0.00599 -0.00983 -0.01568 -0.00304 -0.00019 0.01498 -0.00839 0.00191 0.01501 0.01548 -0.00033 0.01156 -0.00017 0.02709 -0.00094 0.00252 0.01030 -0.00021 -0.00409 -0.01451 0.00138 0.00674 0.00006 -0.00592 -0.00194 0.00013 -0.00847 0.02876 -0.02507 0.00209 0.12439 -0.07616 -0.00252 -0.00116 0.00059 0.00022 -0.75954 -1.45948 0.44859 0.29553 0.45928 0.00008 0.00007 0.00001 0.00000 0.00002 0.00001 0.00001 -0.05482 0.06896 -0.12963 0.05093 0.01523 0.00956 -0.06507 -0.00001 0.01111 -0.04085 -0.00519 -0.00016 0.00155 -0.00081 -0.04351 -0.03434 0.03732 0.00002 0.00001 -0.00311 -0.00003 -0.01427 0.00014 0.00001 -0.00053 0.07452 0.03802 -0.00088 -0.00946 -0.01130 -0.00894 -0.00081 0.03225 -0.01078 -0.00161 -0.00782 -0.01374 -0.00066 -0.00007 -0.01455 0.00419 0.00019 0.00968 -0.01466 -0.02241 -0.00304 -0.00024 0.01831 -0.01306 0.00132 0.02200 0.02274 -0.00047 0.01856 -0.00025 0.03692 -0.00129 0.00437 0.01532 -0.00034 -0.00644 -0.02170 0.00289 0.00955 0.00012 -0.01088 -0.00511 0.00028 -0.01525 0.04706 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-0.59737 -0.53654 0.66903 1.66968 -0.17256 0.62516 -0.39236 0.66988 -0.52174 0.64193 0.25741 0.11620 0.14696 -0.56388 -0.04283 -0.35456 -0.72614 -0.15765 0.41318 -0.03579 -0.10167 -0.30817 -0.11679 -0.40393 -0.02951 -0.05810 -0.00897 -0.22866 -0.16529 -0.11506 -0.08928 0.27719 -0.73642 -0.77092 -1.16356 -0.50006 1.51094 -0.27558 0.81912 1.18899 -0.76133 -0.52803 -0.06152 0.07799 0.07807 0.04047 -0.07963 0.02807 -0.12999 -0.00354 -0.00102 0.00540 0.00045 0.00429 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13254 0.85899 0.97068 0.90736 0.88468 1.17356 1.31807 0.10977 0.32903 0.44396 1.13254 0.85914 0.98165 0.85316 1.35982 1.08836 0.92614 0.42614 0.19662 0.33370 1.13265 0.85888 0.98915 0.90144 1.35658 0.89679 1.08287 0.40288 0.15271 0.37579 1.13273 0.85877 0.99806 0.90401 1.06493 1.16339 1.08011 0.26147 0.30265 0.35452 1.15969 0.83067 0.93543 0.41595 0.94461 0.96674 1.00876 0.15995 0.11375 0.27804 1.17424 0.81415 0.75262 0.60158 0.81602 0.85814 0.99006 0.03033 0.07539 0.19929 1.17461 0.81392 0.79751 0.31252 0.91984 0.88031 0.67031 0.07031 0.02557 0.15885 1.17415 0.81430 0.72998 0.69610 0.90233 0.92729 0.93299 0.17742 0.19971 0.19252 0.50876 0.23962 0.50883 0.24003 0.50625 0.21959 0.50794 0.25450 0.50790 0.25439 2.9804 -3.8501 -0.0053 4.8689 -49.5479 -52.1656 -42.4472 -6.5952 -0.0316 0.0061 -1.4943 -4.1120 5.6063 -6.5952 -0.0316 0.0061 15.9907 5.8201 0.0321 -3.8751 -10.2232 -0.0411 -5.8398 0.9359 -0.0209 -0.0885 -1196.5058 -248.3457 -47.9085 1.2328 -0.1116 3.4499 -0.0737 0.1150 -0.0159 -267.2782 -196.6343 -43.4301 0.0084 0.0566 3.0908 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0364 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 2.710711 0.000000 2.388062 4.892429 0.000000 2.315380 4.901669 2.295665 0.000000 1.527779 4.235579 1.271547 1.252965 0.000000 1.474561 2.459202 2.649011 3.587640 2.479860 0.000000 2.444529 1.250106 4.180515 4.759307 3.828149 1.541638 0.000000 3.827378 2.445229 5.091783 6.100729 5.041237 2.564009 1.524067 0.000000 2.132097 3.168165 2.581603 3.889426 2.730378 1.107238 2.181314 2.819185 0.000000 2.132132 3.175048 2.588093 3.891636 2.733850 1.107188 2.181968 2.810710 1.790103 0.000000 4.600545 2.578716 6.110489 6.913615 5.938538 3.505682 2.157400 1.100253 3.814442 3.813057 0.000000 4.169206 3.172421 5.100646 6.335106 5.217354 2.824681 2.179621 1.106440 2.628121 3.163223 1.798689 0.000000 4.167328 3.166432 5.114131 6.334816 5.221799 2.832131 2.178925 1.106459 3.189859 2.626957 1.798346 1.780391 0.000000 5.2077378 0.9878267 0.8391952 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1618 LenP2D= 5996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.52D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -471.908216160568 -471.288693385718 0.619522774850 -471.700043251925 -0.411349866207 -469.893418291900 1.806624960025 -472.223188001791 -2.329769709891 -472.185887191810 0.037300809981 -472.261014259593 -0.075127067783 -472.267994077495 -0.006979817902 -472.268943332114 -0.000949254619 -472.269168372771 -0.000225040657 -472.269236378825 -0.000068006054 -472.269236799193 -0.000000420368 -472.269279077114 -0.000042277920 -472.269278835249 0.000000241865 -472.269279120359 -0.000000285110 -472.269279112383 0.000000007976 -472.269279126860 -0.000000014477 -472.269279127943 -0.000000001083 -472.269279128016 -0.000000000073 -472.269279128035 -0.000000000019 -472.269279128034 0.000000000001 -472.269279128 21 4.710671710941e+02 -1.859557000155e+03 5.410589079342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17258163e+00 -1.51474377e+00 -2.08440115e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 7 6 6 6 1 1 1 1 1 0.014444912 0.059384539 -0.000226094 0.003234115 0.036275543 0.000148746 -0.015651684 -0.065998329 0.000328745 -0.018485036 0.030682892 -0.000156805 -0.003404688 0.001915845 -0.000019770 0.016317780 -0.022707960 -0.000107109 0.004094446 -0.003308195 -0.000097773 -0.001233079 -0.001420387 -0.000037864 -0.002193505 -0.009993402 0.002007194 -0.002189536 -0.010019109 -0.001837271 0.002638319 0.003254606 0.000028988 0.001230232 -0.009093863 0.004299630 0.001197723 -0.008972180 -0.004330618 0.065998329 0.017695650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -472.283207465342 -472.283265257230 -0.000057791888 -472.283264641467 0.000000615762 -472.283265377220 -0.000000735753 -472.283265808215 -0.000000430995 -472.283265932903 -0.000000124687 -472.283265935647 -0.000000002745 -472.283265936209 -0.000000000562 -472.283265936249 -0.000000000040 -472.283265936247 0.000000000002 -472.283265936 10 4.704001762017e+02 -1.838890447997e+03 5.313150141535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 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 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 -18.856215 -18.850045 -18.849803 -18.786404 -14.270165 -10.026251 -9.992465 -9.927063 -1.175600 -1.022535 -0.993421 -0.972673 -0.735557 -0.683172 -0.602513 -0.532654 -0.516070 -0.514022 -0.483680 -0.459970 -0.441047 -0.405350 -0.403392 -0.375789 -0.365303 -0.338316 -0.311951 -0.306612 -0.289183 -0.285555 -0.229066 -0.142832 -0.091550 -0.082084 0.029758 0.062717 0.093401 0.099378 0.125880 0.145208 0.152112 0.158233 0.181362 0.217639 0.221425 0.235404 0.245333 0.265287 0.294011 0.339166 0.344106 0.372227 0.423699 0.438623 0.451265 0.451840 0.492452 0.563215 0.583439 0.617813 0.620059 0.640666 0.667054 0.701861 0.706313 0.731351 0.800585 0.815030 0.822912 0.880177 0.900418 0.963645 0.994448 1.043612 1.062548 1.063838 1.110801 1.244637 1.549784 1.596164 1.647891 1.701492 22.366485 22.525706 22.583161 31.093061 41.393556 41.453150 41.489474 41.502712 29.116218 29.116203 29.116014 29.117017 22.050332 15.957328 15.956354 15.954889 2.554335 2.826749 2.594583 2.771247 1.666333 1.748145 2.507061 2.355531 1.763050 1.806463 2.589745 1.146849 1.458259 2.007789 1.147246 1.636947 2.081506 1.816429 2.493111 2.512274 2.327124 2.629489 2.375467 2.975600 2.060183 3.630260 2.095127 1.163147 3.090324 1.283689 2.037986 1.014565 1.495894 1.676012 1.708179 1.375797 1.840949 1.153532 2.852817 1.290826 1.874647 1.298970 2.394984 2.847696 1.788944 2.740034 1.839184 2.256336 3.470358 2.367561 2.444771 2.644651 2.295160 2.580898 2.627582 2.267043 2.382298 2.307647 2.533186 2.666534 2.796906 2.895457 3.087410 2.940144 2.543565 3.023188 2.638223 2.596881 2.859115 2.684081 4.906832 5.092686 5.190101 5.307989 57.417505 57.381624 57.390849 80.082335 105.852034 105.843064 105.846021 105.838509 4.704001762017D+02 PT276.600S 2017-06-11T13:38:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C H H H H H -0.128635 -0.157243 -0.149733 -0.120650 0.186409 -0.311816 0.176251 -0.746790 0.251628 0.251142 0.274161 0.237565 0.237711 0.00000 -10.02625 -9.99247 -9.92706 -1.17560 -1.02253 -0.99342 -0.97267 -0.73556 -0.68317 -0.60251 -0.53265 -0.51607 -0.51402 -0.48368 -0.45997 -0.44105 -0.40535 -0.40339 -0.37579 -0.36530 -0.33832 -0.31195 -0.30661 -0.28918 -0.28556 -0.22907 -0.14283 -0.09155 -0.08208 0.02976 0.06272 0.09340 0.09938 0.12588 0.14521 0.15211 0.15823 0.18136 0.21764 0.22143 0.23540 0.24533 0.26529 0.29401 0.33917 0.34411 0.37223 0.42370 0.43862 0.45127 0.45184 0.49245 0.56322 0.58344 0.61781 0.62006 0.64067 0.66705 0.70186 0.70631 0.73135 0.80059 0.81503 0.82291 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-0.69541 -0.21032 0.39313 0.07816 0.16211 -0.28506 0.00861 -0.00822 0.40084 0.08696 -0.04335 -0.23898 -0.18198 0.04813 -0.10403 0.31443 -0.74336 -0.95385 1.00047 -0.51941 1.54994 -0.19317 -1.31292 0.39248 -0.82536 -0.43928 0.00581 0.09922 0.04171 -0.05598 -0.08165 0.01546 -0.13421 -0.00313 -0.00281 0.00562 0.00056 0.00387 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13278 0.85879 0.98670 0.93396 0.86315 1.10549 1.31912 0.15997 0.33788 0.46115 1.13259 0.85909 0.98444 0.86258 1.35498 1.07226 0.92753 0.43013 0.20229 0.33848 1.13278 0.85877 0.99852 0.91323 1.32976 0.86782 1.08912 0.40979 0.16612 0.38455 1.13280 0.85873 1.00302 0.91418 1.09030 1.12192 1.07056 0.27873 0.29169 0.35607 1.15987 0.83057 0.93842 0.47456 0.93102 0.94305 0.97606 0.17066 0.08763 0.28532 1.17436 0.81414 0.75033 0.63690 0.79585 0.84136 0.97739 0.03546 0.08577 0.20461 1.17469 0.81397 0.79712 0.33605 0.90824 0.87097 0.65830 0.06727 0.01751 0.16068 1.17420 0.81433 0.72771 0.71103 0.89962 0.91543 0.92466 0.18220 0.19958 0.20014 0.50449 0.24113 0.50463 0.24160 0.50399 0.22470 0.50261 0.25806 0.50253 0.25740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C H H H H H -0.158988 -0.164369 -0.150456 -0.117994 0.202828 -0.316188 0.195208 -0.748909 0.254376 0.253764 0.271312 0.239338 0.240079 0.00000 1.10802436e+00 -1.59873466e+00 -1.86705080e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8163 -4.0636 -0.0047 4.9441 -48.4997 -51.9143 -43.0276 -6.7541 -0.0245 0.0387 -0.6858 -4.1004 4.7862 -6.7541 -0.0245 0.0387 15.0258 2.9065 0.0199 -3.4101 -11.5168 -0.0720 -5.6780 0.4582 -0.0267 -0.0932 -1237.9815 -263.3984 -48.8330 -7.3861 0.3698 -3.9534 0.1962 0.3759 0.2644 -277.6275 -206.0601 -46.0494 0.2992 0.2092 1.6234 0 -472.2832659 9.99E-9 2.7E-4 -0.5099001,-3.048553,3.5584531,-5.0215096,-0.0181815,0.0287784 C01 [X(C3H5N1O4)] 1.1080244 -1.5987347 -0.0018671 @ 0.000641288 -0.000389218 -0.000010711 0.000095050 0.000307074 0.000006317 0.000083433 0.000074836 -0.000004367 -0.000190630 0.000400761 -0.000008558 0.000078823 -0.000610938 0.000022401 -0.000962620 0.000730012 0.000002786 0.000045739 -0.000008700 -0.000032105 -0.000022188 -0.000186350 0.000031540 0.000073530 -0.000163280 0.000068372 0.000080695 -0.000171983 -0.000054253 0.000039168 0.000079831 0.000003044 0.000016112 -0.000042969 0.000018778 0.000021600 -0.000019075 -0.000043245 114.0364 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000081226 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H5NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.0364 0 1 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24530.inp" -scrdir="/scratch/" chk=000081226-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 000081226 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 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 (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| 0.000970 0.000271 0.020311 0.008801 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.206621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 364.8919921467 90 212 90 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0364 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 2.710711 0.000000 2.388062 4.892429 0.000000 2.315380 4.901668 2.295665 0.000000 1.527778 4.235578 1.271548 1.252964 0.000000 1.474561 2.459201 2.649011 3.587640 2.479860 0.000000 2.444529 1.250107 4.180515 4.759307 3.828149 1.541637 0.000000 3.827379 2.445229 5.091783 6.100729 5.041237 2.564009 1.524067 0.000000 2.132097 3.168165 2.581603 3.889426 2.730377 1.107238 2.181315 2.819185 0.000000 2.132132 3.175048 2.588093 3.891636 2.733849 1.107189 2.181968 2.810711 1.790103 0.000000 4.600545 2.578717 6.110490 6.913615 5.938538 3.505682 2.157400 1.100253 3.814443 3.813057 0.000000 4.169206 3.172421 5.100646 6.335106 5.217354 2.824680 2.179621 1.106440 2.628122 3.163222 1.798690 0.000000 4.167328 3.166431 5.114131 6.334816 5.221799 2.832130 2.178925 1.106459 3.189859 2.626957 1.798346 1.780392 0.000000 C3H5NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0364 AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:13OO1O1O1NCC3CHHHHH/rB:;;;s1s3s4;s1;s2s6;s7;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;; 5.2077379 0.9878268 0.8391953 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= 1711 NPrTT= 8961 LenC2= 1618 LenP2D= 5996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.52D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -471.913619665004 -471.253291468900 0.660328196105 -471.650310281135 -0.397018812235 -469.728703702887 1.921606578247 -472.230396675975 -2.501692973087 -472.164587054053 0.065809621922 -472.254618287202 -0.090031233149 -472.279775478054 -0.025157190852 -472.282434893678 -0.002659415624 -472.283126058221 -0.000691164544 -472.283228669196 -0.000102610975 -472.283229461143 -0.000000791947 -472.283266818183 -0.000037357040 -472.283266431902 0.000000386281 -472.283266879085 -0.000000447183 -472.283266867985 0.000000011100 -472.283266891723 -0.000000023738 -472.283266894314 -0.000000002590 -472.283266894496 -0.000000000182 -472.283266894504 -0.000000000008 -472.283266894522 -0.000000000018 -472.283266895 21 4.704001677897e+02 -1.838890441760e+03 5.313150149290e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9318932. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.35D-15 2.38D-09 XBig12= 1.64D+02 8.83D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.35D-15 2.38D-09 XBig12= 2.39D+02 4.88D+00. 39 vectors produced by pass 2 Test12= 4.35D-15 2.38D-09 XBig12= 1.35D+00 2.08D-01. 39 vectors produced by pass 3 Test12= 4.35D-15 2.38D-09 XBig12= 1.45D-03 6.18D-03. 30 vectors produced by pass 4 Test12= 4.35D-15 2.38D-09 XBig12= 1.73D-07 7.45D-05. 6 vectors produced by pass 5 Test12= 4.35D-15 2.38D-09 XBig12= 1.77D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 4.35D-15 2.38D-09 XBig12= 3.96D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 194 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.903 3.815 62.615 0.017 -0.031 31.957 138.165 9.559 172.102 -0.028 -0.326 47.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT185.800S 2017-06-11T13:40:09.000+02:00 -18.85622 -18.85005 -18.84980 -18.78640 -14.27017 -10.02625 -9.99246 -9.92706 -1.17560 -1.02254 -0.99342 -0.97267 -0.73556 -0.68317 -0.60251 -0.53265 -0.51607 -0.51402 -0.48368 -0.45997 -0.44105 -0.40535 -0.40339 -0.37579 -0.36530 -0.33832 -0.31195 -0.30661 -0.28918 -0.28556 -0.22906 -0.14283 -0.09155 -0.08208 0.02976 0.06272 0.09340 0.09938 0.12588 0.14521 0.15211 0.15823 0.18136 0.21764 0.22142 0.23541 0.24533 0.26528 0.29401 0.33917 0.34411 0.37223 0.42369 0.43862 0.45127 0.45184 0.49245 0.56321 0.58344 0.61781 0.62006 0.64067 0.66705 0.70186 0.70631 0.73135 0.80059 0.81503 0.82291 0.88018 0.90042 0.96364 0.99445 1.04361 1.06255 1.06384 1.11080 1.24464 1.54978 1.59615 1.64789 1.70149 22.36648 22.52571 22.58316 31.09306 41.39356 41.45315 41.48947 41.50271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C H H H H H -0.158985 -0.164366 -0.150452 -0.117993 0.202821 -0.316175 0.195195 -0.748907 0.254374 0.253762 0.271310 0.239338 0.240079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O N C C C -0.158985 -0.164366 -0.150452 -0.117993 0.202821 0.191960 0.195195 0.001820 0.00000 1.13080994e+00 1.58268795e+00 5.02371885e-03 7.89029261e+01 3.81523278e+00 6.26153694e+01 1.74656402e-02 -3.10614731e-02 3.19571575e+01 -76.6388 -12.7858 -4.6179 -2.4675 -0.0007 -0.0006 0.0002 31.4921 73.2145 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 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 -76.6281 31.3549 73.1393 126.1206 147.2560 244.8639 328.6675 464.5531 510.0038 546.4181 627.2873 638.8872 754.2716 835.1242 851.9857 915.7420 989.6655 1057.0858 1156.0991 1177.5865 1189.5821 1316.8558 1374.1739 1435.6357 1447.2211 1455.4462 1527.5549 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