Gaussian 09 GINC-KIMIK2027 CBGUSER 000214666 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.11199999999997 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(1,2)(7,8)/CRV:3.1,4.2,5.2,7.1,8.1/rA:15SO1O1NN2N2N1CCHHHHHH/rB:s1;s1;s1;s1;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3177.inp" -scrdir="/scratch/" chk=000214666.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 000214666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 14 14 14 14 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 4 4 5 6 8 8 8 9 9 9 2 3 4 5 8 9 6 7 10 11 12 13 14 15 1.4344 1.4344 1.7047 1.7589 1.4846 1.4846 1.2314 1.1335 1.1031 1.1054 1.1078 1.1031 1.1078 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 1 4 4 4 10 10 11 4 4 4 13 13 14 1 1 1 1 1 1 4 4 4 5 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 9 9 6 10 11 12 11 12 12 13 14 15 14 15 15 120.9924 110.0787 106.1105 110.0671 106.1178 101.5165 114.8318 114.8382 113.6867 130.9795 114.2283 109.0775 109.8095 108.0268 108.7128 106.7064 114.2304 109.7978 109.086 108.7191 108.0249 106.7029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 5 5 6 6 7 7 2 2 -1 -2 186.6165 estimate D2E/DX2|estimate D2E/DX2 186.4771 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 2 3 3 5 5 2 3 4 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 9 8 9 8 9 6 6 6 10 11 12 10 11 12 13 14 15 13 14 15 179.4135 44.8279 -44.7621 -179.3477 67.3277 -67.2579 64.8476 -65.0463 179.9057 -74.393 164.6291 48.0213 60.7144 -60.2635 -176.8713 74.2567 -48.1585 -164.7603 -60.8478 176.737 60.1352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2381 LenP2D= 8275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00553 0.00573 0.01228 0.01516 0.04843 0.07009 0.07096 0.07710 0.07720 0.08121 0.10267 0.11523 0.12104 0.13375 0.15593 0.16000 0.16000 0.16004 0.16207 0.16271 0.18465 0.19264 0.19527 0.20278 0.24906 0.32413 0.32832 0.33093 0.33175 0.33325 0.33347 0.33616 0.34071 0.36428 0.45315 0.86133 1.03276 1.30134 RFO step: Lambda=-1.06124955D-07. 1 2 3 0.00194923 0.00000376 0.00000000 0.00000216 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.05101 3.05137 3.47471 4.05870 2.79767 2.79794 2.39378 2.25886 2.09411 2.08792 2.08162 2.09413 2.08161 2.08791 2.12335 1.89371 1.91104 1.89386 1.91011 1.67952 1.96165 1.96220 2.04333 1.96584 1.97036 1.86164 1.91023 1.90877 1.91819 1.89245 1.97024 1.91055 1.86173 1.91811 1.90873 1.89228 3.20649 3.18331 -3.13105 0.80230 -0.79087 -3.14071 1.18014 -1.16970 1.21696 -1.15102 -3.10858 -1.37828 2.80807 0.76417 0.93213 -1.16469 3.07459 1.37360 -0.76889 -2.81281 -0.93657 -3.07906 1.16020 0.00006 0.00008 0.00010 -0.00002 0.00003 0.00004 -0.00007 -0.00019 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00022 0.00024 0.00052 0.00094 0.00000 0.00002 -0.00024 -0.00015 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00016 0.00005 0.00011 0.00012 0.00010 -0.00026 -0.00033 -0.00033 -0.00025 -0.00016 -0.00005 -0.00004 0.00010 0.00003 0.00004 -0.00009 -0.00005 0.00009 -0.00004 0.00003 0.00003 -0.00008 -0.00026 -0.00017 -0.00049 0.00052 -0.00056 0.00045 -0.00052 0.00049 0.00184 0.00186 0.00182 0.00062 0.00064 0.00071 -0.00049 -0.00047 -0.00040 -0.00064 -0.00072 -0.00066 0.00047 0.00039 0.00046 0.00004 0.00006 0.00031 -0.00031 0.00011 0.00013 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00008 0.00006 -0.00001 0.00006 -0.00002 -0.00006 -0.00005 -0.00004 0.00013 0.00000 -0.00009 0.00003 0.00002 0.00003 0.00002 0.00000 0.00003 -0.00009 0.00002 0.00001 0.00002 0.00009 0.00000 -0.00004 0.00014 -0.00013 0.00005 -0.00008 0.00010 0.00232 0.00223 0.00224 0.00006 0.00011 0.00012 -0.00013 -0.00008 -0.00007 -0.00006 -0.00011 -0.00010 0.00014 0.00009 0.00009 0.00026 0.00030 0.00083 0.00064 0.00012 0.00015 -0.00024 -0.00016 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00017 -0.00003 0.00018 0.00010 0.00016 -0.00028 -0.00039 -0.00039 -0.00029 -0.00003 -0.00005 -0.00013 0.00013 0.00005 0.00007 -0.00007 -0.00005 0.00012 -0.00012 0.00006 0.00005 -0.00005 -0.00017 -0.00017 -0.00053 0.00066 -0.00069 0.00050 -0.00060 0.00059 0.00416 0.00410 0.00406 0.00068 0.00074 0.00083 -0.00062 -0.00056 -0.00047 -0.00070 -0.00083 -0.00076 0.00060 0.00048 0.00055 3.05127 3.05167 3.47553 4.05933 2.79778 2.79809 2.39354 2.25870 2.09410 2.08792 2.08163 2.09411 2.08162 2.08791 2.12318 1.89368 1.91122 1.89396 1.91027 1.67924 1.96126 1.96182 2.04304 1.96581 1.97030 1.86151 1.91036 1.90881 1.91826 1.89238 1.97019 1.91066 1.86161 1.91817 1.90878 1.89223 3.20633 3.18314 -3.13158 0.80296 -0.79156 -3.14021 1.17954 -1.16910 1.22113 -1.14692 -3.10452 -1.37760 2.80882 0.76500 0.93151 -1.16525 3.07411 1.37290 -0.76972 -2.81357 -0.93596 -3.07858 1.16075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000036 0.009769 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.503359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 4 4 5 6 8 8 8 9 9 9 2 3 4 5 8 9 6 7 10 11 12 13 14 15 1.6145 1.6147 1.8387 2.1478 1.4805 1.4806 1.2667 1.1953 1.1082 1.1049 1.1015 1.1082 1.1015 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 4 1 1 8 1 4 4 4 10 10 11 4 4 4 13 13 14 1 1 1 1 1 1 4 4 4 5 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 9 9 6 10 11 12 11 12 12 13 14 15 14 15 15 121.6588 108.5014 109.4945 108.5102 109.441 96.2294 112.3941 112.4259 117.0744 112.6341 112.8931 106.6643 109.448 109.3644 109.9044 108.4291 112.8864 109.4662 106.6694 109.8994 109.3622 108.4198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 5 6 7 2 -1 183.7185 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 5 5 2 3 4 1 1 1 9 9 9 1 1 1 8 8 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 8 9 8 9 8 9 6 6 6 10 11 12 10 11 12 13 14 15 13 14 -179.3958 45.9682 -45.3137 -179.9497 67.6173 -67.0186 69.7269 -65.9485 -178.1086 -78.9699 160.8906 43.7837 53.4074 -66.7321 176.161 78.7015 -44.0542 -161.1623 -53.6614 -176.4171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.11199999999997 AuxInfo=1/0/N:8,9,7,6,5,4,2,3,1/E:(1,2)(7,8)/CRV:3.1,4.2,5.2,7.1,8.1/rA:15SO1O1NN2N2N1CCHHHHHH/rB:s1;s1;s1;s1;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.434359 0.000000 1.434409 2.496755 0.000000 1.704691 2.577254 2.577114 0.000000 1.758865 2.559517 2.559675 2.682686 0.000000 2.729583 3.234503 3.235919 3.899892 1.231395 0.000000 3.808909 4.162692 4.164606 5.033345 2.359201 1.133533 0.000000 2.689907 3.900756 3.001166 1.484589 3.189698 4.347196 5.425205 0.000000 2.689993 3.002002 3.900717 1.484578 3.188985 4.345627 5.423222 2.485723 0.000000 3.099539 4.349607 3.486939 2.182837 2.954415 4.000759 4.993025 1.103055 2.818093 0.000000 3.628260 4.684618 3.954932 2.120994 4.225939 5.405745 6.486764 1.105383 2.737784 1.786968 0.000000 2.821019 4.147139 2.565091 2.132146 3.490815 4.523730 5.549323 1.107835 3.434886 1.796698 1.775733 0.000000 3.098523 3.486401 4.348554 2.182853 2.952312 3.997458 4.989186 2.819108 1.103056 2.706568 3.167219 3.839166 0.000000 2.821959 2.566981 4.147928 2.131969 3.491441 4.523111 5.548088 3.434713 1.107810 3.838838 3.725714 4.252517 1.796750 0.000000 3.628671 3.956539 4.684876 2.121102 4.224902 5.403968 6.484531 2.736910 1.105397 3.164157 2.522881 3.725924 1.786959 1.775683 0.000000 2.2177857 1.0120820 0.9693770 -14.07199 -14.06659 -9.95452 -9.95450 -7.97518 -5.99487 -5.99211 -5.99123 -1.13994 -1.09859 -1.01197 -0.94533 -0.90498 -0.71594 -0.68493 -0.64632 -0.53566 -0.49627 -0.49359 -0.48364 -0.46384 -0.43605 -0.42130 -0.40451 -0.40007 -0.38551 -0.36439 -0.35722 -0.32131 -0.31026 -0.29220 -0.27060 -0.25294 -0.25006 -0.10538 -0.05488 -0.04168 -0.00508 0.03934 0.05751 0.06435 0.08810 0.11037 0.13232 0.14804 0.16029 0.16638 0.18147 0.19110 0.20895 0.22010 0.25364 0.29328 0.29743 0.30169 0.32871 0.33479 0.35586 0.37188 0.41656 0.42764 0.47669 0.48847 0.51344 0.55026 0.55330 0.56357 0.56858 0.59408 0.61743 0.66814 0.68757 0.71774 0.74202 0.77288 0.80352 0.85061 0.87664 0.89478 0.91821 0.98384 0.99623 1.07056 1.07368 1.09044 1.09168 1.18942 1.25519 1.33677 1.45121 1.49348 1.59040 5.00819 5.07382 5.10793 7.23760 22.49180 22.54713 31.02553 31.41608 31.53352 31.53831 41.49050 41.50187 191.47385 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.37492 -18.78790 -18.78789 -14.19060 -14.09581 -14.07199 -14.06659 -9.95452 -9.95450 -7.97518 -5.99487 -5.99211 -5.99123 -1.13994 -1.09859 -1.01197 -0.94533 -0.90498 -0.71594 -0.68493 -0.64632 -0.53566 -0.49627 -0.49359 -0.48364 -0.46384 -0.43605 -0.42130 -0.40451 -0.40007 -0.38551 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74095 1.22751 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-13.0075 24.3382 -4.8711 -2.3734 5.4273 -9.7390 1.4940 13.6428 1.7901 -1114.1199 -325.1681 -374.4410 -10.8439 90.7071 0.0289 14.6809 25.7147 -1.5368 -209.1027 -239.3751 -122.6704 6.7237 10.0122 1.8707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.11199999999997 AuxInfo=1/0/N:8,9,4,2,3,1;5,7,6/E:(1,2)(4,5);(1,2)/CRV:4.1,5.1,6.3;1.1,2.1,3.2/rA:15S3O1O1NN1N2N1CCHHHHHH/rB:s1;s1;s1;;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.614526 0.000000 1.614718 2.819685 0.000000 1.838736 2.805662 2.805966 0.000000 2.147771 3.087722 3.086878 2.975050 0.000000 2.882982 3.539049 3.507189 4.125044 1.266732 0.000000 3.883366 4.330380 4.280805 5.281728 2.460397 1.195339 0.000000 2.765300 4.111800 3.125678 1.480463 3.339760 4.496489 5.641907 0.000000 2.765920 3.131597 4.112563 1.480608 3.331929 4.511505 5.668937 2.525732 0.000000 3.176659 4.562351 3.655188 2.167068 2.977441 4.134440 5.266252 1.108153 2.803595 0.000000 3.694634 4.868331 4.034896 2.085824 4.376775 5.568608 6.727144 1.104879 2.804061 1.805742 0.000000 2.812534 4.300349 2.560352 2.119228 3.602955 4.576085 5.622648 1.101546 3.450448 1.809025 1.789880 0.000000 3.174776 3.661771 4.557633 2.167123 2.965460 4.148187 5.292960 2.805246 1.108164 2.627662 3.191236 3.794228 0.000000 2.815746 2.569708 4.305875 2.119580 3.594731 4.604971 5.672303 3.450688 1.101540 3.794451 3.785344 4.233637 1.808974 0.000000 3.695875 4.040574 4.870675 2.086013 4.369342 5.580331 6.749991 2.802113 1.104874 3.185290 2.627577 3.785031 1.805723 1.789766 0.000000 1.9262326 0.9164931 0.8741899 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2357 LenP2D= 8082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.80D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -845.876228722100 -845.626988891236 0.249239830864 -846.035807787376 -0.408818896140 -845.645712324111 0.390095463265 -846.331758417306 -0.686046093195 -846.330440148194 0.001318269112 -846.317470156897 0.012969991297 -846.365480143552 -0.048009986655 -846.366879518291 -0.001399374740 -846.366910690451 -0.000031172159 -846.366912627972 -0.000001937521 -846.366901832454 0.000010795518 -846.366901242804 0.000000589650 -846.366901907423 -0.000000664619 -846.366901852967 0.000000054456 -846.366901934918 -0.000000081951 -846.366901936690 -0.000000001772 -846.366901936871 -0.000000000181 -846.366901936903 -0.000000000033 -846.366901936898 0.000000000005 -846.366901937 20 8.450081671386e+02 -3.171503545902e+03 8.913812286630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19632345. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45020042e+00 -3.89664417e-01 1.28921580e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 6 6 1 1 1 1 1 1 0.040430441 -0.030352035 0.107414695 -0.020087997 0.189933061 -0.044479343 -0.029002195 -0.140032722 -0.134041091 0.033908429 -0.009341263 0.030874710 0.013731481 -0.014302472 0.051006693 0.079332075 0.003354016 -0.020585955 -0.116388985 -0.002344358 0.020814048 0.004112247 -0.009980165 -0.009956635 0.004787562 0.013447860 -0.003618359 -0.003694358 0.002574608 0.003079096 -0.001016882 0.004207940 -0.001281518 -0.000402607 0.002952995 0.002168022 -0.003848246 -0.003563959 0.001421455 -0.000644575 -0.003603317 0.000406362 -0.001216389 -0.002950190 -0.003222179 0.189933061 0.051083004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.454279164034 -846.454294179137 -0.000015015103 -846.454287016844 0.000007162293 -846.454294636719 -0.000007619875 -846.454294750328 -0.000000113609 -846.454294815049 -0.000000064721 -846.454294831417 -0.000000016368 -846.454294831779 -0.000000000362 -846.454294832016 -0.000000000236 -846.454294832006 0.000000000010 -846.454294832016 -0.000000000010 -846.454294832018 -0.000000000002 -846.454294832 12 8.434664005999e+02 -3.094973275964e+03 8.547630810722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19629738. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.326256 -18.812578 -18.812575 -14.169604 -14.094105 -14.090143 -14.081224 -9.961146 -9.961121 -7.917552 -5.937784 -5.935998 -5.933993 -1.054490 -1.015523 -0.925875 -0.903495 -0.889244 -0.694282 -0.680494 -0.584403 -0.512823 -0.493002 -0.464171 -0.459041 -0.455917 -0.440948 -0.423921 -0.405192 -0.396043 -0.395267 -0.377165 -0.361637 -0.299904 -0.285620 -0.278616 -0.268826 -0.248295 -0.242728 -0.182506 -0.096410 -0.062225 -0.061610 -0.039470 0.001852 0.048550 0.078456 0.080755 0.109605 0.132886 0.139621 0.147374 0.150092 0.175598 0.211327 0.214489 0.249359 0.285988 0.297038 0.312587 0.325056 0.330648 0.375696 0.377255 0.417230 0.446589 0.464566 0.474644 0.509835 0.518535 0.545707 0.556486 0.568504 0.605626 0.616074 0.628448 0.655087 0.671211 0.724333 0.742816 0.790123 0.825426 0.826675 0.839558 0.902212 0.944388 0.964104 1.036811 1.062104 1.086059 1.090640 1.171051 1.232547 1.276814 1.353690 1.399099 1.514386 5.035073 5.040972 5.060749 7.209290 22.473211 22.538068 31.012672 31.381678 31.479213 31.496126 41.376051 41.386880 191.418609 121.098094 29.118360 29.118367 22.042845 22.049173 22.048366 22.049318 15.956657 15.957551 18.406483 17.467879 17.474137 17.478714 2.403080 2.613210 2.881471 2.304676 1.972275 1.478279 2.501122 1.995502 1.736067 2.110473 1.672489 1.699773 1.620087 1.325493 2.382707 2.148079 1.482191 1.091681 1.185328 2.207302 2.187387 2.300564 2.362321 2.145284 1.770027 1.890386 2.796632 3.274031 2.670596 2.412038 2.923581 2.948597 1.456095 1.474765 1.304374 2.426286 1.735387 1.347346 1.137235 1.331998 1.365901 1.388475 1.223611 1.434487 1.133396 1.979247 1.611374 2.573620 2.262422 1.812407 1.905097 2.318338 2.110240 2.232688 2.285332 2.165030 2.735412 2.391619 2.306924 2.247690 2.572908 2.016624 2.552109 2.516665 2.924875 2.681979 3.673654 3.081492 2.969548 2.610392 2.763786 3.044146 3.097587 2.918154 2.849962 2.553138 2.516039 2.715561 2.551682 3.699477 4.134384 4.884860 4.336516 4.524230 13.886207 13.797047 13.891749 29.630006 57.390217 57.396437 80.121789 80.071310 80.048544 80.059418 105.855879 105.855394 495.195546 8.434664005999D+02 PT687.800S 2017-11-25T02:37:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N N C C H H H H H H 1.222758 -0.505057 -0.505068 -0.331686 -0.351168 0.090910 0.009242 -0.584112 -0.584183 0.249546 0.244683 0.274935 0.249635 0.274918 0.244648 0.00000 -14.09014 -14.08122 -9.96115 -9.96112 -7.91755 -5.93778 -5.93600 -5.93399 -1.05449 -1.01552 -0.92587 -0.90350 -0.88924 -0.69428 -0.68049 -0.58440 -0.51282 -0.49300 -0.46417 -0.45904 -0.45592 -0.44095 -0.42392 -0.40519 -0.39604 -0.39527 -0.37717 -0.36164 -0.29990 -0.28562 -0.27862 -0.26883 -0.24830 -0.24273 -0.18251 -0.09641 -0.06222 -0.06161 -0.03947 0.00185 0.04855 0.07846 0.08076 0.10960 0.13289 0.13962 0.14737 0.15009 0.17560 0.21133 0.21449 0.24936 0.28599 0.29704 0.31259 0.32506 0.33065 0.37570 0.37726 0.41723 0.44659 0.46457 0.47464 0.50983 0.51853 0.54571 0.55649 0.56850 0.60563 0.61607 0.62845 0.65509 0.67121 0.72433 0.74282 0.79012 0.82543 0.82667 0.83956 0.90221 0.94439 0.96410 1.03681 1.06210 1.08606 1.09064 1.17105 1.23255 1.27681 1.35369 1.39910 1.51439 5.03507 5.04097 5.06075 7.20929 22.47321 22.53807 31.01267 31.38168 31.47921 31.49613 41.37605 41.38688 191.41861 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74116 1.22719 0.97939 1.00428 1.18474 0.53239 1.79553 1.79564 1.79712 0.21057 0.20804 0.20976 0.66763 0.69632 0.69198 0.51366 0.22075 0.45192 1.13291 0.85882 0.98863 1.01595 1.20175 0.84004 1.20319 0.48570 0.28885 0.46963 1.13291 0.85882 0.98851 1.01602 1.19588 1.02225 1.02700 0.48372 0.38308 0.37858 1.15974 0.83055 0.85624 0.82096 0.85597 0.94920 1.09988 0.27815 0.11516 0.32261 1.16047 0.82968 0.93586 0.90278 0.79519 1.04892 0.83738 0.06005 0.36271 0.29536 1.15958 0.83074 0.91027 0.47360 1.00720 0.99576 0.99667 -0.03347 0.31268 0.31324 1.16061 0.82953 0.96925 0.84146 0.89762 0.95254 0.77822 0.14292 0.25637 0.19061 1.17426 0.81439 0.73719 0.69531 0.95124 0.77090 0.96553 0.19901 0.06477 0.20434 1.17426 0.81439 0.73720 0.69539 0.94479 0.87752 0.86529 0.19367 0.14130 0.13296 0.50614 0.24275 0.50448 0.24579 0.50520 0.21755 0.50612 0.24224 0.50527 0.21754 0.50449 0.24616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N N C C H H H H H H 1.071946 -0.485482 -0.486767 -0.288461 -0.228402 0.033749 -0.019150 -0.576932 -0.576777 0.251117 0.249731 0.277249 0.251636 0.277191 0.249352 0.00000 1.82461105e+00 -4.09755382e-01 1.31784006e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6377 -1.0415 3.3496 5.8149 -58.0821 -61.9936 -65.5354 -1.4083 4.4652 0.9339 3.7883 -0.1232 -3.6650 -1.4083 4.4652 0.9339 21.8583 -13.7282 25.5210 -1.9645 -3.5781 11.1916 -9.7657 0.9892 13.8311 2.4721 -1215.6391 -359.2303 -420.6482 -11.0154 76.2838 -2.6807 18.5113 23.2333 1.1697 -229.9603 -253.1999 -136.5454 6.1425 10.5396 1.7533 0 -846.4542948 3.328E-9 4.851E-5 2.8164906,-0.0916251,-2.7248656,-1.047045,3.3197632,0.694364 C01 [X(C2H6N4O2S1)] 1.8246111 -0.4097554 1.3178401 @ -0.000112123 -0.000007688 0.000049488 0.000004648 0.000058824 -0.000019442 -0.000013250 -0.000063795 -0.000056397 0.000120587 -0.000009830 0.000003245 -0.000057879 0.000016082 -0.000007255 -0.000119293 0.000003522 -0.000003332 0.000195106 -0.000009271 0.000010372 -0.000006106 -0.000055105 0.000011421 -0.000000796 0.000049286 0.000036540 -0.000006279 0.000019568 0.000009061 -0.000003991 0.000015162 -0.000007556 0.000004767 -0.000010185 0.000006591 -0.000006327 -0.000009685 -0.000008827 0.000005866 0.000006798 -0.000002901 -0.000004930 -0.000003681 -0.000021008 144.11199999999997 AuxInfo=1/0/N:8,9,4,2,3,1;5,7,6/E:(1,2)(4,5);(1,2)/CRV:4.1,5.1,6.3;1.1,2.1,3.2/rA:15S3O1O1NN1N2N1CCHHHHHH/rB:s1;s1;s1;;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214666 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C2H6N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.11199999999997 0 1 AuxInfo=1/0/N:8,9,4,2,3,1;5,7,6/E:(1,2)(4,5);(1,2)/CRV:4.1,5.1,6.3;1.1,2.1,3.2/rA:15S3O1O1NN1N2N1CCHHHHHH/rB:s1;s1;s1;;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13624.inp" -scrdir="/scratch/" chk=000214666-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 000214666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 14 14 14 14 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 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 (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| 0.000194 0.000050 0.052159 0.012252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.937670e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.2894859815 110 252 110 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.11199999999997 AuxInfo=1/0/N:8,9,4,2,3,1;5,7,6/E:(1,2)(4,5);(1,2)/CRV:4.1,5.1,6.3;1.1,2.1,3.2/rA:15S3O1O1NN1N2N1CCHHHHHH/rB:s1;s1;s1;;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.614526 0.000000 1.614718 2.819686 0.000000 1.838736 2.805661 2.805966 0.000000 2.147771 3.087722 3.086878 2.975049 0.000000 2.882981 3.539049 3.507189 4.125044 1.266732 0.000000 3.883366 4.330381 4.280805 5.281729 2.460398 1.195340 0.000000 2.765300 4.111800 3.125678 1.480463 3.339760 4.496488 5.641907 0.000000 2.765919 3.131596 4.112562 1.480608 3.331928 4.511504 5.668937 2.525732 0.000000 3.176659 4.562352 3.655188 2.167069 2.977441 4.134440 5.266252 1.108153 2.803595 0.000000 3.694634 4.868331 4.034896 2.085824 4.376774 5.568607 6.727144 1.104879 2.804060 1.805742 0.000000 2.812533 4.300348 2.560351 2.119227 3.602954 4.576084 5.622648 1.101545 3.450448 1.809025 1.789880 0.000000 3.174776 3.661771 4.557634 2.167123 2.965459 4.148187 5.292960 2.805246 1.108164 2.627662 3.191236 3.794227 0.000000 2.815747 2.569707 4.305875 2.119580 3.594731 4.604970 5.672303 3.450689 1.101540 3.794452 3.785344 4.233637 1.808974 0.000000 3.695875 4.040573 4.870675 2.086013 4.369341 5.580331 6.749991 2.802114 1.104874 3.185290 2.627577 3.785031 1.805723 1.789766 0.000000 C2H6N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.11199999999997 AuxInfo=1/0/N:8,9,4,2,3,1;5,7,6/E:(1,2)(4,5);(1,2)/CRV:4.1,5.1,6.3;1.1,2.1,3.2/rA:15S3O1O1NN1N2N1CCHHHHHH/rB:s1;s1;s1;;s5;s6;s4;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 1.9262325 0.9164932 0.8741899 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= 2485 NPrTT= 12452 LenC2= 2357 LenP2D= 8082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.80D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -845.915591621826 -846.012722465857 -0.097130844032 -844.502299218444 1.510423247413 -845.866972067889 -1.364672849444 -846.202654677736 -0.335682609847 -846.108294072977 0.094360604759 -846.283991807235 -0.175697734259 -846.440769812607 -0.156778005372 -846.445389323702 -0.004619511095 -846.453089480447 -0.007700156745 -846.453639152023 -0.000549671577 -846.454115275457 -0.000476123434 -846.454169353058 -0.000054077601 -846.454172816808 -0.000003463750 -846.454296422305 -0.000123605497 -846.454296158320 0.000000263985 -846.454296330311 -0.000000171992 -846.454296500766 -0.000000170455 -846.454296560142 -0.000000059375 -846.454296560686 -0.000000000544 -846.454296560731 -0.000000000045 -846.454296560802 -0.000000000070 -846.454296560800 0.000000000002 -846.454296560796 0.000000000003 -846.454296561 24 8.434663628815e+02 -3.094973217113e+03 8.547630716887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19629918. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19617619. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.77D-15 2.08D-09 XBig12= 1.48D+03 3.23D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.77D-15 2.08D-09 XBig12= 8.44D+02 5.72D+00. 45 vectors produced by pass 2 Test12= 5.77D-15 2.08D-09 XBig12= 7.64D+00 4.29D-01. 45 vectors produced by pass 3 Test12= 5.77D-15 2.08D-09 XBig12= 9.17D-03 2.31D-02. 35 vectors produced by pass 4 Test12= 5.77D-15 2.08D-09 XBig12= 1.82D-06 1.81D-04. 8 vectors produced by pass 5 Test12= 5.77D-15 2.08D-09 XBig12= 2.07D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 5.77D-15 2.08D-09 XBig12= 6.97D-14 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 226 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.497 -1.210 76.145 0.216 0.058 71.292 564.090 -42.865 213.005 0.633 0.567 191.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT308S 2017-11-25T02:39:03.000+01:00 -88.32626 -18.81258 -18.81257 -14.16960 -14.09411 -14.09014 -14.08123 -9.96115 -9.96112 -7.91755 -5.93778 -5.93600 -5.93399 -1.05449 -1.01552 -0.92587 -0.90350 -0.88924 -0.69428 -0.68049 -0.58440 -0.51282 -0.49300 -0.46417 -0.45904 -0.45592 -0.44095 -0.42392 -0.40519 -0.39604 -0.39527 -0.37716 -0.36164 -0.29990 -0.28562 -0.27862 -0.26883 -0.24830 -0.24273 -0.18251 -0.09641 -0.06222 -0.06161 -0.03947 0.00185 0.04855 0.07846 0.08076 0.10960 0.13288 0.13962 0.14737 0.15009 0.17560 0.21133 0.21449 0.24936 0.28598 0.29704 0.31259 0.32505 0.33065 0.37570 0.37726 0.41723 0.44658 0.46456 0.47464 0.50984 0.51853 0.54570 0.55648 0.56851 0.60563 0.61608 0.62846 0.65509 0.67122 0.72433 0.74281 0.79013 0.82542 0.82668 0.83955 0.90221 0.94439 0.96410 1.03681 1.06211 1.08606 1.09064 1.17105 1.23255 1.27681 1.35369 1.39910 1.51440 5.03509 5.04099 5.06074 7.20929 22.47321 22.53807 31.01267 31.38168 31.47921 31.49612 41.37605 41.38688 191.41861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N N C C H H H H H H 1.071970 -0.485494 -0.486760 -0.288491 -0.228405 0.033753 -0.019149 -0.576960 -0.576768 0.251119 0.249734 0.277259 0.251643 0.277192 0.249357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N N N N C C 1.071970 -0.485494 -0.486760 -0.288491 -0.228405 0.033753 -0.019149 0.201152 0.201423 0.00000 -1.74202228e+00 -1.48241425e+00 -3.88026694e-02 1.57497142e+02 -1.20997955e+00 7.61449148e+01 2.15818232e-01 5.83966699e-02 7.12915507e+01 -11.7900 -9.7229 -3.4797 -0.0023 -0.0016 -0.0013 10.4204 68.7956 72.3775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2938 68.7817 72.3514 128.1220 167.5398 181.5911 196.5727 199.7899 238.1190 243.4556 312.6333 378.1452 381.9326 412.2081 495.4132 502.0044 573.3081 841.2031 861.5484 969.0573 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