Gaussian 09 GINC-KIMIK2034 CBGUSER 000179349 EM64L-G09RevD.01 7-Oct-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 100.0992 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26946.inp" -scrdir="/scratch/" chk=000179349.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 000179349 1 2 3 4 5 6 7 8 9 10 11 12 32 16 14 14 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 4 4 5 5 5 5 12 6 4 6 9 10 11 6 7 8 1.8136 1.36 1.2228 1.4187 1.3966 1.0194 1.0316 1.0312 1.5026 1.1082 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 10 1 1 1 6 6 7 2 2 3 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 6 9 9 10 11 11 6 7 8 7 8 8 3 5 5 98.6215 122.4857 112.5921 124.8463 109.6649 109.4263 105.3701 107.991 107.9021 109.9508 113.7735 110.6572 106.5094 120.1448 123.4637 116.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 9 9 4 4 9 9 1 1 7 7 8 8 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 7 8 10 11 10 11 2 5 2 5 2 3 2 3 2 3 27.3035 150.692 -93.5254 56.1084 -59.0101 -120.8656 124.0159 1.3856 -179.9912 177.981 -3.3958 -24.5982 156.829 -144.3479 37.0793 95.7888 -82.784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 100 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1324 LenP2D= 4837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.84D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00690 0.00958 0.01342 0.01835 0.03837 0.04129 0.06272 0.07045 0.11442 0.14097 0.14695 0.15214 0.16113 0.17154 0.20712 0.22084 0.24374 0.24828 0.27462 0.28739 0.32467 0.32848 0.38115 0.39392 0.42523 0.42613 0.44453 0.46966 0.89532 RFO step: Lambda=-4.95857620D-07. 1 2 3 0.00278155 0.00000906 0.00000000 0.00000986 0.00000248 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3.57876 2.62245 2.39572 2.68330 2.62307 1.92970 1.94648 1.94553 2.88628 2.08226 2.08243 1.64020 2.14365 2.01506 2.12292 1.92622 1.92852 1.92812 1.93858 1.84426 1.89251 1.97601 1.90323 1.90700 2.13273 2.14213 2.00824 0.82838 2.97778 -1.26263 1.01639 -1.12134 -2.06635 2.07911 0.01385 -3.14088 3.09302 -0.06171 -0.98432 2.17048 -3.05601 0.09879 1.10029 -2.02809 0.00007 -0.00004 -0.00012 0.00003 -0.00018 0.00000 0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00019 -0.00001 -0.00011 0.00011 -0.00005 0.00000 -0.00004 -0.00009 0.00007 0.00001 0.00000 0.00004 -0.00004 -0.00005 -0.00002 0.00007 0.00004 0.00003 0.00003 -0.00009 -0.00001 -0.00006 0.00002 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00013 0.00032 0.00101 -0.00041 -0.00004 0.00023 0.00021 0.00001 -0.00001 -0.00004 -0.00046 -0.00015 -0.00045 0.00053 -0.00084 -0.00063 -0.00074 -0.00088 0.00026 0.00029 -0.00031 0.00024 0.00042 -0.00020 -0.00010 0.00028 -0.00292 -0.00365 -0.00287 -0.00378 -0.00183 -0.00268 -0.00073 0.00068 -0.00058 -0.00052 -0.00178 0.00180 0.00307 0.00229 0.00356 0.00177 0.00304 0.00037 -0.00031 -0.00011 -0.00001 -0.00012 -0.00002 0.00009 0.00012 -0.00020 -0.00006 0.00002 -0.00040 -0.00024 -0.00055 0.00061 -0.00057 -0.00048 -0.00063 -0.00009 0.00007 -0.00020 0.00058 -0.00012 -0.00026 0.00010 -0.00027 0.00018 0.00601 0.00670 0.00634 -0.00605 -0.00454 -0.00270 -0.00119 0.00234 0.00287 -0.00126 -0.00073 -0.00339 -0.00393 -0.00380 -0.00434 -0.00376 -0.00431 0.00039 -0.00018 0.00021 0.00100 -0.00053 -0.00007 0.00032 0.00034 -0.00019 -0.00007 -0.00002 -0.00086 -0.00039 -0.00100 0.00114 -0.00142 -0.00112 -0.00138 -0.00097 0.00033 0.00010 0.00027 0.00012 0.00016 -0.00010 -0.00037 0.00046 0.00309 0.00306 0.00347 -0.00983 -0.00637 -0.00538 -0.00192 0.00302 0.00230 -0.00179 -0.00251 -0.00159 -0.00086 -0.00151 -0.00079 -0.00199 -0.00127 3.57915 2.62227 2.39593 2.68429 2.62254 1.92964 1.94680 1.94587 2.88609 2.08219 2.08240 1.63934 2.14326 2.01407 2.12406 1.92480 1.92740 1.92673 1.93761 1.84459 1.89261 1.97628 1.90335 1.90717 2.13263 2.14176 2.00870 0.83147 2.98083 -1.25916 1.00656 -1.12771 -2.07172 2.07719 0.01687 -3.13858 3.09123 -0.06421 -0.98591 2.16962 -3.05752 0.09801 1.09831 -2.02935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000063 0.009352 0.002781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258491e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 4 4 5 5 5 5 12 6 4 6 9 10 11 6 7 8 1.8938 1.3877 1.2678 1.4199 1.3881 1.0212 1.03 1.0295 1.5274 1.1019 1.102 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 5 4 4 6 3 3 10 1 1 1 6 6 7 2 2 3 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 6 9 9 10 11 11 6 7 8 7 8 8 3 5 5 93.9766 122.8224 115.4547 121.6345 110.3641 110.4959 110.4729 111.0725 105.6683 108.4329 113.217 109.0468 109.2632 122.1966 122.7352 115.0637 -DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 12 12 12 6 6 9 9 4 4 9 9 1 1 7 7 8 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 8 10 11 10 11 2 5 2 5 2 3 2 3 2 47.4628 170.614 -72.3432 58.2348 -64.2478 -118.393 119.1244 0.7934 -179.9591 177.2169 -3.5356 -56.3976 124.3594 -175.0966 5.6603 63.0422 -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 = 0.0|-DE/DX = 0.0|-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 0 100.0992 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; 0.000000 2.882286 0.000000 3.963451 2.271794 0.000000 5.113530 2.776271 1.418695 0.000000 1.813640 2.404044 2.464301 3.801708 0.000000 2.688954 1.222837 1.396586 2.468085 1.502586 0.000000 2.398550 3.260964 2.678262 4.070517 1.108203 2.197365 0.000000 2.428778 2.989046 2.940207 4.253446 1.111086 2.161064 1.778324 0.000000 4.372677 3.211019 1.019379 2.040340 2.695923 2.148597 2.534883 3.053751 0.000000 5.139806 2.734254 2.015402 1.031581 4.117872 2.717556 4.388426 4.765080 2.724353 0.000000 5.367950 2.750191 2.012293 1.031238 4.124283 2.731814 4.609171 4.399846 2.737212 1.640591 0.000000 1.359981 2.157567 3.955063 4.825251 2.424526 2.567820 3.309668 2.969055 4.636413 4.741576 4.881112 0.000000 8.9780414 1.4130230 1.2619762 -9.94477 -7.67431 -5.69783 -5.69204 -5.68243 -1.00170 -0.91338 -0.76447 -0.72806 -0.61862 -0.55754 -0.49106 -0.47013 -0.46186 -0.42745 -0.39365 -0.36055 -0.35087 -0.28715 -0.24422 -0.23823 -0.22960 -0.19719 -0.04092 0.01361 0.04018 0.05349 0.06973 0.10342 0.12171 0.12766 0.15896 0.17106 0.21432 0.24724 0.27990 0.30731 0.34259 0.36033 0.37461 0.44563 0.46402 0.48857 0.50017 0.51442 0.53387 0.54857 0.57850 0.60143 0.61048 0.65379 0.74493 0.76077 0.81551 0.85098 0.88523 0.91263 0.92468 0.95024 0.98466 1.06297 1.16006 1.24089 1.41907 1.62253 5.11704 5.15115 5.17481 7.31899 22.37719 22.58596 31.38083 31.44967 41.52005 191.54835 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 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 -88.06989 -18.76019 -14.06294 -14.03182 -10.02268 -9.94477 -7.67431 -5.69783 -5.69204 -5.68243 -1.00170 -0.91338 -0.76447 -0.72806 -0.61862 -0.55754 -0.49106 -0.47013 -0.46186 -0.42745 -0.39365 -0.36055 -0.35087 -0.28715 -0.24422 -0.23823 -0.22960 -0.19719 -0.04092 0.01361 0.04018 0.05349 0.06973 0.10342 0.12171 0.12766 0.15896 0.17106 0.21432 0.24724 0.27990 0.30731 0.34259 0.36033 0.37461 0.44563 0.46402 0.48857 0.50017 0.51442 0.53387 0.54857 0.57850 0.60143 0.61048 0.65379 0.74493 0.76077 0.81551 0.85098 0.88523 0.91263 0.92468 0.95024 0.98466 1.06297 1.16006 1.24089 1.41907 1.62253 5.11704 5.15115 5.17481 7.31899 22.37719 22.58596 31.38083 31.44967 41.52005 191.54835 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00030 -0.00197 0.00002 0.00105 -0.00058 0.01006 0.01802 0.02134 0.00986 -0.00023 -0.00005 0.00367 0.00022 -0.00324 -0.00080 0.00392 0.01330 0.00001 0.00106 0.00108 -0.00017 0.00220 -0.00865 -0.00939 -0.00586 -0.00528 0.00238 -0.00122 0.00010 0.00237 0.00016 0.00418 0.00000 -0.00194 -0.00182 -0.00192 -0.00213 -0.00021 -0.00571 -0.01160 -0.00928 0.01092 -0.00161 0.00442 0.00513 -0.00139 -0.00208 0.00430 -0.00518 -0.01469 -0.01077 0.00530 0.00857 -0.00415 0.00217 -0.00488 -0.00063 -0.00390 -0.00032 -0.00339 0.00256 0.00018 0.00066 -0.00046 0.00369 0.00047 0.10875 -0.00060 -0.00011 -0.00022 -0.00005 -0.00014 -1.52031 0.67075 0.00000 0.00000 0.00000 0.00001 0.00001 -0.32334 -0.00084 -0.00562 0.00006 0.00312 -0.00173 0.03009 0.05391 0.06401 0.02960 -0.00069 -0.00017 0.01107 0.00067 -0.00974 -0.00244 0.01179 0.04023 0.00007 0.00328 0.00328 -0.00052 0.00665 -0.02653 -0.02841 -0.01799 -0.01596 0.00687 -0.00369 0.00022 0.00707 0.00045 0.01259 0.00020 -0.00553 -0.00534 -0.00550 -0.00649 -0.00071 -0.01671 -0.03345 -0.02691 0.03139 -0.00466 0.01284 0.01499 -0.00352 -0.00565 0.01257 -0.01481 -0.04193 -0.03085 0.01567 0.02402 -0.01146 0.00638 -0.01458 -0.00123 -0.01178 -0.00126 -0.00938 0.00755 0.00043 0.00211 -0.00171 0.01388 0.00196 0.44310 -0.00187 -0.00025 -0.00051 -0.00013 -0.00023 1.82426 0.01363 -0.00003 -0.00004 -0.00003 -0.00013 -0.00009 0.53986 0.00141 0.00999 -0.00011 -0.00676 0.00380 -0.06691 -0.12031 -0.14452 -0.06709 0.00172 0.00044 -0.02550 -0.00165 0.02213 0.00593 -0.02699 -0.09400 -0.00057 -0.00822 -0.00777 0.00133 -0.01569 0.06547 0.06663 0.04472 0.03738 -0.01309 0.00853 0.00008 -0.01555 -0.00090 -0.02915 -0.00242 0.00975 0.01121 0.01004 0.01580 0.00233 0.03388 0.06311 0.05233 -0.05825 0.00888 -0.02511 -0.03014 0.00173 0.00718 -0.02540 0.02660 0.07462 0.05611 -0.03350 -0.03805 0.01649 -0.01325 0.03256 -0.00371 0.02761 0.00574 0.01358 -0.01592 0.00030 -0.00613 0.00751 -0.06368 -0.01109 -2.52317 0.01501 0.00142 0.00476 0.00120 0.00244 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74099 1.22746 0.97593 1.01060 1.06597 0.86369 1.80210 1.79036 1.80603 0.21062 0.21203 0.21011 0.74539 0.60175 0.79475 0.74133 0.36313 0.84195 1.13244 0.85926 0.97041 0.83417 1.30239 1.06703 1.04239 0.44487 0.22551 0.36074 1.15919 0.83120 0.82873 0.69436 0.89264 1.01065 1.18131 0.11901 0.20929 0.45573 1.15950 0.83092 0.85958 0.78120 0.91916 1.11569 0.97968 0.28065 0.36819 0.19944 1.17419 0.81423 0.71303 0.82249 0.86145 0.89827 0.95038 0.14057 0.15678 0.27903 1.17450 0.81420 0.79630 0.16322 0.89604 0.85153 0.75800 0.06334 0.07669 0.12716 0.50351 0.22103 0.50210 0.20730 0.49262 0.17934 0.49881 0.19736 0.49907 0.19902 0.49285 0.35607 -1.4493 -2.2779 0.3461 2.7220 -50.0135 -41.0687 -43.7969 -4.0764 1.8721 1.3450 -5.0538 3.8910 1.1628 -4.0764 1.8721 1.3450 -69.1085 -6.4841 33.5377 -9.2172 12.3362 20.1118 -25.0516 -4.9735 4.8406 2.6851 -1006.4308 -182.8428 -118.2553 -140.4205 97.9122 -72.1520 10.5050 90.7229 9.5714 -177.8664 -165.4622 -52.5818 6.1843 33.7638 -34.8993 0 0 0 0 0 0 0 0 0 0 0 0 100.0992 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; 0.000000 3.247827 0.000000 3.876998 2.325775 0.000000 5.077176 2.835828 1.419939 0.000000 1.893797 2.456460 2.460853 3.808740 0.000000 2.828300 1.267761 1.388071 2.465695 1.527356 0.000000 2.434697 3.364928 2.563898 3.982469 1.101886 2.207685 0.000000 2.473975 2.798748 3.154067 4.425910 1.101973 2.155386 1.797130 0.000000 4.078697 3.244335 1.021155 2.074941 2.622470 2.111015 2.275947 3.354419 0.000000 5.076905 2.818956 2.023636 1.030032 4.151106 2.740788 4.439145 4.871871 2.746934 0.000000 5.572937 2.883720 2.024816 1.029531 4.173810 2.779973 4.477363 4.565154 2.751541 1.691956 0.000000 1.387741 2.609834 4.061475 5.029662 2.424213 2.779832 3.342689 2.756807 4.572617 4.895607 5.357207 0.000000 7.0833319 1.3669545 1.2624934 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1321 LenP2D= 4783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -662.029650857532 -661.934190174099 0.095460683433 -662.126944459579 -0.192754285479 -662.142797884980 -0.015853425402 -662.157469722585 -0.014671837605 -662.157988880318 -0.000519157733 -662.158050903345 -0.000062023027 -662.158055874710 -0.000004971365 -662.158014306419 0.000041568291 -662.158014316810 -0.000000010391 -662.158014259040 0.000000057769 -662.158014358372 -0.000000099332 -662.158014361052 -0.000000002680 -662.158014361074 -0.000000000022 -662.158014361071 0.000000000003 -662.158014361 15 6.602728940966e+02 -2.150481634062e+03 5.351447243301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70202530e-01 -8.96199855e-01 1.36162493e-01 1 2 3 4 5 6 7 8 9 10 11 12 16 8 7 7 6 6 1 1 1 1 1 1 0.037530342 0.008477332 -0.021952017 -0.009550032 0.059915676 0.023956722 0.003662243 -0.005070101 -0.003999344 -0.004058648 0.009936844 0.005529772 0.003229799 -0.020609603 0.003802439 -0.020638872 -0.057527863 -0.014462320 -0.002857036 0.003759020 0.002171183 -0.003650828 0.002453591 -0.000663484 0.006109271 -0.000411493 -0.001047970 -0.001007210 -0.000649566 -0.006147094 -0.000381632 -0.004452815 0.004312439 -0.008387396 0.004178979 0.008499675 0.059915676 0.017587608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.167672190566 -662.167728200263 -0.000056009697 -662.167726516587 0.000001683675 -662.167729266236 -0.000002749649 -662.167729434538 -0.000000168301 -662.167729479208 -0.000000044670 -662.167729481231 -0.000000002024 -662.167729481344 -0.000000000113 -662.167729481343 0.000000000001 -662.167729481350 -0.000000000008 -662.167729481 10 6.599199043312e+02 -2.136864857437e+03 5.285637272089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 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 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 -88.085691 -18.750416 -14.067572 -14.031481 -10.018819 -9.949530 -7.687520 -5.710989 -5.706337 -5.695641 -0.970708 -0.905249 -0.762063 -0.718245 -0.619349 -0.558471 -0.489179 -0.474983 -0.456289 -0.415885 -0.374373 -0.359062 -0.346187 -0.297013 -0.241174 -0.228745 -0.225424 -0.204754 -0.054495 0.008741 0.022177 0.046877 0.057382 0.110204 0.122001 0.134273 0.148647 0.162019 0.207263 0.255873 0.290543 0.312976 0.325894 0.363193 0.366694 0.443377 0.461804 0.474931 0.485085 0.493696 0.525758 0.558064 0.569895 0.583688 0.610898 0.621732 0.729577 0.765296 0.811974 0.882317 0.893598 0.923205 0.930566 0.937886 0.972193 1.066641 1.106493 1.255843 1.371937 1.638262 5.108448 5.135821 5.143611 7.297420 22.375841 22.571841 31.377496 31.438333 41.526675 191.519002 121.096314 29.117999 22.047325 22.050578 15.958346 15.956325 18.391349 17.452017 17.458289 17.473793 2.332891 2.295588 1.874689 1.927036 2.034492 1.711887 1.535650 1.312551 1.502266 1.190134 1.778610 1.847911 1.755440 1.857435 2.027971 2.043955 2.003896 1.925214 2.166009 1.938166 1.605265 1.611958 1.324035 2.184575 1.411385 1.371775 1.351579 1.572582 1.566325 1.391190 1.257725 1.555139 1.436618 2.524523 2.550848 2.406992 2.374262 2.209090 2.421491 2.840326 2.772098 2.495623 2.113327 2.243099 2.235629 1.990675 2.748362 2.648719 2.813766 2.775597 2.721996 2.771703 3.244605 2.889705 2.842644 2.952292 2.626532 3.297645 3.483563 5.114283 13.844733 13.889357 13.876518 29.660932 57.409037 57.385043 80.095070 80.052162 105.846661 495.047115 6.599199043312D+02 PT339.700S Sat Oct 7 21:54:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C H H H H H H -0.004175 -0.239210 -0.382118 -0.494001 -0.810431 0.279014 0.275461 0.290602 0.328040 0.303829 0.301908 0.151080 0.00000 -9.94953 -7.68752 -5.71099 -5.70634 -5.69564 -0.97071 -0.90525 -0.76206 -0.71825 -0.61935 -0.55847 -0.48918 -0.47498 -0.45629 -0.41588 -0.37437 -0.35906 -0.34619 -0.29701 -0.24117 -0.22875 -0.22542 -0.20475 -0.05449 0.00874 0.02218 0.04688 0.05738 0.11020 0.12200 0.13427 0.14865 0.16202 0.20726 0.25587 0.29054 0.31298 0.32589 0.36319 0.36669 0.44338 0.46180 0.47493 0.48509 0.49370 0.52576 0.55806 0.56990 0.58369 0.61090 0.62173 0.72958 0.76530 0.81197 0.88232 0.89360 0.92321 0.93057 0.93789 0.97219 1.06664 1.10649 1.25584 1.37194 1.63826 5.10845 5.13582 5.14361 7.29742 22.37584 22.57184 31.37750 31.43833 41.52667 191.51900 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 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 -88.08569 -18.75042 -14.06757 -14.03148 -10.01882 -9.94953 -7.68752 -5.71099 -5.70634 -5.69564 -0.97071 -0.90525 -0.76206 -0.71825 -0.61935 -0.55847 -0.48918 -0.47498 -0.45629 -0.41588 -0.37437 -0.35906 -0.34619 -0.29701 -0.24117 -0.22875 -0.22542 -0.20475 -0.05449 0.00874 0.02218 0.04688 0.05738 0.11020 0.12200 0.13427 0.14865 0.16202 0.20726 0.25587 0.29054 0.31298 0.32589 0.36319 0.36669 0.44338 0.46180 0.47493 0.48509 0.49370 0.52576 0.55806 0.56990 0.58369 0.61090 0.62173 0.72958 0.76530 0.81197 0.88232 0.89360 0.92321 0.93057 0.93789 0.97219 1.06664 1.10649 1.25584 1.37194 1.63826 5.10845 5.13582 5.14361 7.29742 22.37584 22.57184 31.37750 31.43833 41.52667 191.51900 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00013 0.00185 0.00003 0.00071 -0.00042 -0.00737 0.01998 0.02213 0.00705 -0.00174 0.00091 -0.00260 0.00003 0.00176 -0.00547 0.00651 0.01153 0.00054 -0.00005 -0.00077 0.00011 0.00457 -0.00214 -0.01269 -0.00518 -0.00138 0.00181 0.00195 -0.00023 0.00042 -0.00191 -0.00191 0.00093 0.00226 -0.00253 -0.00445 -0.00047 -0.00094 -0.00122 -0.01528 -0.00106 0.00615 -0.01110 -0.00835 0.00011 -0.00215 0.00040 0.00739 0.00191 -0.01273 0.00743 0.00213 0.00715 0.00486 -0.00347 -0.00513 -0.00704 0.00769 0.00082 -0.00073 -0.00062 -0.00210 0.00035 -0.00069 0.00399 -0.00037 0.10871 -0.00079 0.00015 0.00000 0.00012 0.00000 -1.52027 0.67075 0.00000 0.00000 0.00000 0.00002 0.00001 -0.32338 -0.00037 0.00530 0.00008 0.00210 -0.00126 -0.02203 0.05981 0.06642 0.02117 -0.00524 0.00274 -0.00785 0.00011 0.00527 -0.01648 0.01964 0.03489 0.00167 -0.00015 -0.00235 0.00033 0.01391 -0.00680 -0.03854 -0.01583 -0.00406 0.00551 0.00565 -0.00074 0.00118 -0.00572 -0.00600 0.00258 0.00646 -0.00723 -0.01273 -0.00150 -0.00297 -0.00356 -0.04413 -0.00328 0.01772 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74104 1.22738 0.97697 1.00990 1.07473 0.87925 1.80598 1.79030 1.79975 0.21049 0.21220 0.21100 0.78803 0.59692 0.71474 0.87264 0.41115 0.68797 1.13253 0.85919 0.97452 0.85219 1.30607 1.03434 1.03371 0.45768 0.27214 0.33724 1.15921 0.83120 0.83112 0.68777 0.89122 1.05676 1.13208 0.11734 0.27375 0.38791 1.15941 0.83107 0.85091 0.76750 0.90739 1.09406 1.03094 0.26391 0.33761 0.25958 1.17429 0.81424 0.71481 0.82049 0.86559 0.87336 0.92235 0.16904 0.18239 0.24075 1.17459 0.81421 0.79647 0.19413 0.88227 0.82002 0.76680 0.06756 0.08906 0.11114 0.50956 0.23244 0.50461 0.20198 0.49238 0.18151 0.49594 0.19321 0.49661 0.19544 0.48685 0.37510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C H H H H H H -0.010441 -0.259629 -0.368351 -0.502372 -0.777303 0.283741 0.257998 0.293406 0.326109 0.310844 0.307951 0.138047 0.00000 -3.98714908e-01 -8.65207642e-01 1.60259593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0134 -2.1991 0.0407 2.4218 -46.0372 -40.9805 -45.8933 -2.2963 1.2206 -0.5569 -1.7335 3.3231 -1.5896 -2.2963 1.2206 -0.5569 -59.2129 -0.7849 40.9422 -8.1386 14.7694 29.0658 -23.4782 -6.6895 5.2006 3.1106 -937.8034 -169.1070 -204.5814 -111.5721 109.7245 -65.5284 10.8566 118.0143 9.3157 -164.6894 -173.7334 -60.2504 -6.3629 36.9528 -26.3691 0 -662.1677295 2.696E-9 1.014E-4 -1.2888213,2.4706586,-1.1818373,-1.7072522,0.9075014,-0.4140366 C01 [X(C2H6N2O1S1)] -0.3987149 -0.8652076 0.016026 @ 0.000034479 0.000123317 -0.000082754 0.000006617 -0.000127551 -0.000026892 0.000309627 0.000076176 0.000211864 -0.000078193 -0.000105537 -0.000166985 -0.000025011 -0.000027002 0.000033649 -0.000182621 0.000124756 -0.000200444 0.000007359 -0.000012894 0.000068971 0.000017113 -0.000041941 0.000009359 -0.000119345 -0.000020213 0.000010412 0.000040771 0.000076759 0.000072576 -0.000012334 0.000024856 0.000043115 0.000001538 -0.000090725 0.000027130 100.0992 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000179349 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.0992 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27518.inp" -scrdir="/scratch/" chk=000179349-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 000179349 1 2 3 4 5 6 7 8 9 10 11 12 32 16 14 14 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.000290 0.000097 0.047676 0.017004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.016631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 286.2135147701 80 180 80 28 28 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 100.0992 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; 0.000000 3.247826 0.000000 3.876998 2.325775 0.000000 5.077176 2.835828 1.419939 0.000000 1.893797 2.456459 2.460853 3.808741 0.000000 2.828300 1.267760 1.388071 2.465694 1.527356 0.000000 2.434697 3.364928 2.563898 3.982470 1.101886 2.207686 0.000000 2.473974 2.798748 3.154067 4.425910 1.101973 2.155386 1.797130 0.000000 4.078697 3.244335 1.021155 2.074941 2.622471 2.111015 2.275948 3.354419 0.000000 5.076904 2.818956 2.023636 1.030031 4.151105 2.740787 4.439145 4.871871 2.746933 0.000000 5.572936 2.883720 2.024816 1.029530 4.173810 2.779973 4.477363 4.565154 2.751541 1.691956 0.000000 1.387740 2.609833 4.061475 5.029661 2.424212 2.779832 3.342689 2.756806 4.572617 4.895607 5.357206 0.000000 C2H6N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0992 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:2.3,5.1/rA:12SO1NNCC3HHHHHH/rB:;;s3;s1;s2s3s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;; 7.0833337 1.3669546 1.2624935 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= 1378 NPrTT= 6698 LenC2= 1321 LenP2D= 4783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -662.027913874957 -661.861560468274 0.166353406683 -662.132214626565 -0.270654158290 -662.154544656467 -0.022330029902 -662.167130298606 -0.012585642138 -662.167639945672 -0.000509647067 -662.167691329927 -0.000051384255 -662.167699339242 -0.000008009315 -662.167699722235 -0.000000382993 -662.167729745431 -0.000030023196 -662.167729778259 -0.000000032828 -662.167729720511 0.000000057747 -662.167729837412 -0.000000116901 -662.167729840663 -0.000000003251 -662.167729840719 -0.000000000056 -662.167729840732 -0.000000000013 -662.167729840726 0.000000000005 -662.167729841 17 6.599199261941e+02 -2.136864926630e+03 5.285637558247e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 939524096 MDV= 934234811 LenX= 934234811 LenY= 934227970 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= 3240 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6159678. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 8.30D+01 4.57D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 4.73D+01 1.56D+00. 36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 1.74D-01 6.94D-02. 36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 7.23D-05 1.36D-03. 23 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 1.02D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 9.08D-13 1.28D-07. 1 vectors produced by pass 6 Test12= 3.73D-15 2.56D-09 XBig12= 1.47D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 171 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.167 2.140 54.093 -3.197 -1.488 38.591 105.383 9.298 114.061 -9.309 -0.304 60.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT136.600S Sat Oct 7 21:54:54 2017 -88.08569 -18.75041 -14.06757 -14.03148 -10.01882 -9.94953 -7.68752 -5.71099 -5.70634 -5.69564 -0.97071 -0.90525 -0.76206 -0.71825 -0.61935 -0.55847 -0.48918 -0.47498 -0.45629 -0.41588 -0.37437 -0.35906 -0.34619 -0.29701 -0.24117 -0.22875 -0.22543 -0.20476 -0.05449 0.00874 0.02218 0.04688 0.05738 0.11020 0.12200 0.13427 0.14864 0.16202 0.20727 0.25591 0.29056 0.31297 0.32588 0.36319 0.36670 0.44337 0.46181 0.47493 0.48508 0.49370 0.52576 0.55804 0.56989 0.58370 0.61090 0.62174 0.72956 0.76529 0.81198 0.88232 0.89361 0.92321 0.93057 0.93789 0.97218 1.06665 1.10648 1.25582 1.37194 1.63826 5.10844 5.13581 5.14357 7.29741 22.37585 22.57185 31.37750 31.43834 41.52668 191.51900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C H H H H H H -0.010459 -0.259629 -0.368304 -0.502404 -0.777261 0.283730 0.257992 0.293392 0.326092 0.310851 0.307953 0.138047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S O N N C C 0.127587 -0.259629 -0.042212 0.116400 -0.225877 0.283730 0.00000 -5.53626134e-01 -7.12466949e-01 3.06229255e-01 7.11670974e+01 2.14026787e+00 5.40927801e+01 -3.19689309e+00 -1.48797030e+00 3.85907075e+01 -2.7056 0.0020 0.0032 0.0032 10.5750 15.1569 32.3375 138.4736 150.9927 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 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 31.9211 138.4272 150.9685 236.0039 258.1807 277.6910 379.6629 540.1754 593.5793 689.3674 704.0539 767.0772 809.3614 927.5807 966.4001 1104.6812 1183.0902 1243.4535 1285.7233 1298.4452 1435.5160 1445.4127 1618.4957 1678.1169 2419.6416 3038.2151 3112.0898 3399.1828 3516.5218 3548.7787 5.2575 2.5021 1.3972 1.9356 4.3128 1.4375 3.4244 2.2577 1.5345 6.5034 1.9708 1.6291 1.8414 3.0786 2.0720 1.8056 1.6103 1.3858 1.1636 1.9039 1.1849 1.5261 7.2403 1.0647 1.0375 1.0572 1.1070 1.0428 1.0990 1.0797 0.0032 0.0282 0.0188 0.0635 0.1694 0.0653 0.2908 0.3881 0.3185 1.8209 0.5756 0.5648 0.7107 1.5607 1.1401 1.2982 1.3279 1.2624 1.1333 1.8912 1.4386 1.8785 11.1746 1.7666 3.5788 5.7497 6.3167 7.0991 8.0074 8.0114 4.2019 15.9302 12.4055 3.7173 28.8644 52.4210 6.9413 98.5320 74.3085 4.4602 23.2683 119.4143 2.0386 20.6707 2.3464 11.6753 8.0150 10.2241 1.0402 36.0237 40.4085 122.1675 165.0852 26.4974 5.3198 16.0287 7.3406 0.8497 2.9011 33.3961 16 8 7 7 6 6 1 1 1 1 1 1 0.09 0.11 0.13 0.11 -0.07 -0.24 -0.11 -0.01 0.04 -0.13 0.07 0.21 -0.03 -0.16 -0.19 0.00 -0.07 -0.15 -0.03 -0.13 -0.46 -0.16 -0.42 -0.10 -0.21 -0.02 0.13 -0.22 -0.03 0.13 0.05 0.19 0.23 -0.14 0.06 0.20 -0.06 0.06 -0.02 0.09 -0.05 -0.07 -0.05 -0.02 0.18 0.08 0.06 -0.14 0.01 -0.07 0.02 0.01 -0.06 0.07 0.02 -0.06 -0.03 0.05 -0.11 0.02 -0.04 -0.01 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