Gaussian 09 GINC-KIMIK2027 CBGUSER 000231663 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 106.06230000000001 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20920.inp" -scrdir="/scratch/" chk=000231663.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 000231663 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 2 2 2 3 3 3 4 5 5 5 7 6 6 10 11 7 12 13 8 6 7 8 9 1.2272 1.3904 1.0039 1.0087 1.3645 1.0088 1.0053 1.1593 1.4826 1.3789 1.4117 1.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 7 12 6 6 7 1 1 2 3 3 5 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 10 11 11 12 13 13 7 8 8 2 5 5 5 9 9 123.9641 119.2211 116.8148 121.9134 121.5131 116.5735 116.4925 120.6276 122.8799 119.5091 122.1364 118.3546 124.4043 117.2289 118.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 4 4 8 8 5 5 10 10 -1 -2 180.4874 estimate D2E/DX2|estimate D2E/DX2 180.0027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 10 10 11 11 12 12 13 13 7 7 8 8 6 6 8 8 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 1 5 1 5 5 9 5 9 1 2 1 2 3 9 3 9 179.9999 0.0092 -0.0077 -179.9984 0.0021 -179.9983 179.9962 -0.0042 0.0011 179.9916 -179.9977 -0.0073 179.9996 0.0 -0.0016 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 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= 1657 LenP2D= 6300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.81D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00996 0.01410 0.01677 0.01819 0.01819 0.01940 0.02162 0.02162 0.02264 0.02368 0.07164 0.14160 0.15893 0.16000 0.16008 0.16175 0.22004 0.23561 0.24931 0.26067 0.29009 0.32329 0.34382 0.43666 0.44357 0.46144 0.46438 0.46743 0.47339 0.48958 0.52176 0.78341 1.19909 RFO step: Lambda=-5.13788904D-07. 1 2 3 0.00096406 0.00000129 0.00000000 0.00000125 0.00000004 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.40335 2.61394 1.92672 1.92455 2.57865 1.92956 1.92120 2.27237 2.83542 2.62492 2.69279 2.07268 2.13448 2.06008 2.08862 2.11059 2.10976 2.06284 2.04537 2.12503 2.11278 2.13489 2.12712 2.02118 2.20015 2.05302 2.03002 3.13951 3.14222 -3.14149 -0.00007 0.00008 3.14150 0.00000 3.14159 3.14159 -0.00001 -0.00010 -3.14152 3.14150 0.00007 -3.14158 0.00002 0.00001 -3.14158 0.00033 0.00010 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00042 -0.00003 0.00010 0.00002 -0.00003 0.00002 0.00005 -0.00007 0.00000 0.00003 -0.00003 0.00007 0.00001 -0.00008 -0.00019 0.00006 0.00014 -0.00003 0.00005 -0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00024 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00035 -0.00017 0.00023 0.00004 -0.00011 0.00019 0.00027 -0.00045 0.00002 0.00020 -0.00022 0.00030 0.00001 -0.00031 -0.00065 0.00026 0.00040 -0.00016 0.00031 -0.00015 0.00054 -0.00319 -0.00041 0.00025 -0.00030 0.00035 -0.00001 0.00002 -0.00001 0.00002 0.00037 -0.00028 0.00036 -0.00029 -0.00005 -0.00008 -0.00004 -0.00007 0.00042 0.00024 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00035 -0.00018 0.00023 0.00004 -0.00011 0.00019 0.00026 -0.00046 0.00002 0.00020 -0.00022 0.00030 0.00001 -0.00031 -0.00065 0.00026 0.00039 -0.00016 0.00031 -0.00015 0.00055 -0.00319 -0.00040 0.00025 -0.00030 0.00035 -0.00001 0.00002 -0.00001 0.00002 0.00037 -0.00028 0.00036 -0.00029 -0.00005 -0.00008 -0.00004 -0.00007 2.40376 2.61418 1.92674 1.92456 2.57864 1.92955 1.92126 2.27202 2.83525 2.62515 2.69283 2.07256 2.13467 2.06035 2.08817 2.11061 2.10996 2.06262 2.04567 2.12504 2.11247 2.13424 2.12738 2.02157 2.19999 2.05333 2.02987 3.14005 3.13902 3.14130 0.00018 -0.00022 -3.14133 -0.00001 -3.14158 3.14157 0.00001 0.00027 3.14139 -3.14133 -0.00021 3.14155 -0.00007 -0.00003 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000094 0.003980 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.451418e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 3 3 4 5 5 5 7 6 6 10 11 7 12 13 8 6 7 8 9 1.2718 1.3832 1.0196 1.0184 1.3646 1.0211 1.0167 1.2025 1.5004 1.389 1.425 1.0968 -DE/DX = 0.0003|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 6 6 10 7 7 12 6 6 7 1 1 2 3 3 5 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 10 11 11 12 13 13 7 8 8 2 5 5 5 9 9 122.2968 118.034 119.6692 120.9278 120.8802 118.1921 117.191 121.7554 121.0536 122.3199 121.875 115.805 126.0593 117.6293 116.3114 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 4 8 5 10 -1 179.8804 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 10 10 11 11 12 12 13 13 7 7 8 8 6 6 8 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 1 5 1 5 5 9 5 9 1 2 1 2 3 9 3 180.0062 -0.0038 0.0046 -180.0054 0.0001 -180.0002 179.9997 -0.0005 -0.0058 180.0041 -180.0056 0.0043 180.0006 0.0009 0.0005 -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 0 106.06230000000001 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.262751 0.000000 4.119750 4.887410 0.000000 4.739907 3.598257 3.686656 0.000000 2.374770 2.467644 2.426796 2.570971 0.000000 1.227166 1.390407 3.730760 3.566062 1.482574 0.000000 2.757356 3.694189 1.364462 3.512492 1.378914 2.433785 0.000000 3.637139 2.862147 2.916890 1.159258 1.411735 2.514679 2.451123 0.000000 2.381809 3.977946 2.118544 4.553751 2.143941 2.592261 1.112424 3.440093 0.000000 3.184910 1.003852 5.075937 2.996343 2.696991 2.121438 4.056103 2.558471 4.565469 0.000000 2.494371 1.008730 5.768434 4.573509 3.386279 2.078500 4.505898 3.870822 4.606112 1.714308 0.000000 4.764135 5.110301 1.008758 3.134233 2.691608 4.146039 2.081969 2.655575 3.032804 5.100350 6.064885 0.000000 4.689365 5.751482 1.005289 4.670156 3.332081 4.508373 2.075162 3.921843 2.402541 6.018332 6.580851 1.713330 0.000000 2.7295662 1.8302548 1.0956135 -9.98538 -9.94736 -9.93700 -0.96806 -0.88765 -0.85602 -0.82456 -0.73769 -0.61890 -0.56310 -0.52584 -0.52131 -0.48830 -0.42496 -0.40339 -0.39045 -0.35124 -0.34428 -0.32085 -0.31777 -0.30324 -0.22773 -0.21074 -0.21066 -0.07533 -0.01722 -0.00571 0.03781 0.06248 0.07290 0.11105 0.11344 0.14676 0.15528 0.19303 0.20394 0.23742 0.24238 0.26692 0.29188 0.31661 0.32754 0.33173 0.34443 0.37727 0.40023 0.40351 0.41159 0.43068 0.44936 0.47610 0.50176 0.50868 0.52156 0.54654 0.57010 0.62728 0.63777 0.66946 0.71346 0.78126 0.78472 0.82139 0.83808 0.90938 0.92957 0.93514 0.96153 1.00363 1.05467 1.08356 1.09276 1.18548 1.28968 1.37453 1.40756 1.68621 22.27714 22.53153 22.62034 22.68857 31.41452 31.46869 31.50589 41.56362 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72852 -14.05564 -14.01316 -14.01177 -10.00882 -9.98538 -9.94736 -9.93700 -0.96806 -0.88765 -0.85602 -0.82456 -0.73769 -0.61890 -0.56310 -0.52584 -0.52131 -0.48830 -0.42496 -0.40339 -0.39045 -0.35124 -0.34428 -0.32085 -0.31777 -0.30324 -0.22773 -0.21074 -0.21066 -0.07533 -0.01722 -0.00571 0.03781 0.06248 0.07290 0.11105 0.11344 0.14676 0.15528 0.19303 0.20394 0.23742 0.24238 0.26692 0.29188 0.31661 0.32754 0.33173 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6PX 6PY 6PZ 2 N 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 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 N 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 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 1.13242 0.85930 0.96716 0.83705 1.22288 1.13846 1.05649 0.37023 0.29809 0.38488 1.15910 0.83130 0.82528 0.72359 0.99043 0.97207 1.19128 0.22778 0.17538 0.55177 1.15904 0.83140 0.82373 0.71584 0.97552 1.00762 1.17895 0.16203 0.21030 0.51110 1.16032 0.82970 0.94176 0.74168 0.88445 1.00445 0.86323 0.18794 0.16771 0.23076 1.17412 0.81424 0.74261 0.34213 0.89226 0.87151 0.93398 -0.08041 -0.13865 0.27159 1.17450 0.81407 0.79505 0.19475 0.91002 0.84921 0.75011 0.12952 0.05169 0.16001 1.17449 0.81413 0.76858 0.51391 0.85027 0.98377 0.71774 0.04713 0.14465 0.18189 1.17453 0.81365 0.78153 0.30960 0.84981 0.92096 0.80726 0.23528 0.19174 0.20894 0.49712 0.21168 0.49814 0.16658 0.49326 0.17311 0.49347 0.15255 0.49783 0.17164 2.1052 -2.0854 0.0002 2.9633 -41.0886 -43.5530 -48.7981 -20.0852 0.0011 -0.0004 3.3913 0.9269 -4.3182 -20.0852 0.0011 -0.0004 14.4026 -28.3059 -0.0122 -1.3694 -3.7775 -0.0017 -1.5564 1.3765 -0.0007 -0.0031 -583.1329 -465.9882 -48.0394 -99.2533 0.0124 -79.1779 0.0016 0.0108 0.0066 -185.5066 -134.0705 -99.4937 0.0025 0.0089 14.1177 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.326349 0.000000 4.171103 4.892282 0.000000 4.859425 3.621248 3.730297 0.000000 2.425731 2.443687 2.454155 2.627447 0.000000 1.271797 1.383235 3.771593 3.646648 1.500441 0.000000 2.811078 3.694246 1.364564 3.550234 1.389046 2.466889 0.000000 3.713452 2.852726 2.929673 1.202485 1.424964 2.555848 2.449901 0.000000 2.391087 3.956476 2.110259 4.571783 2.117320 2.584849 1.096812 3.416247 0.000000 3.248369 1.019576 5.023026 2.947131 2.627067 2.111860 4.004045 2.482381 4.501999 0.000000 2.547928 1.018429 5.787938 4.600187 3.374443 2.067541 4.522442 3.870880 4.604432 1.762015 0.000000 4.826761 5.108290 1.021080 3.157338 2.718224 4.189511 2.082513 2.658468 3.027239 5.032753 6.076880 0.000000 4.721006 5.758013 1.016654 4.727303 3.360555 4.542997 2.078378 3.945374 2.397056 5.972626 6.600813 1.748437 0.000000 2.6463460 1.8026041 1.0722337 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 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= 1656 LenP2D= 6277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.95D-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 -394.236362958928 -394.132870379490 0.103492579438 -394.352839707790 -0.219969328300 -394.376756484912 -0.023916777122 -394.402608195060 -0.025851710148 -394.406073873701 -0.003465678641 -394.406842058538 -0.000768184837 -394.406871480781 -0.000029422243 -394.406874127431 -0.000002646651 -394.406874793012 -0.000000665580 -394.406901931590 -0.000027138578 -394.406901950332 -0.000000018743 -394.406901967537 -0.000000017205 -394.406901978182 -0.000000010645 -394.406901981630 -0.000000003448 -394.406901981728 -0.000000000098 -394.406901981751 -0.000000000023 -394.406901981754 -0.000000000003 -394.406901981755 -0.000000000001 -394.406901982 19 3.929762111818e+02 -1.586363492938e+03 4.667896715369e+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. 8.28268589e-01 -8.20466664e-01 6.48193109e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.033133165 -0.057241116 -0.000003148 0.008542273 -0.000277366 -0.000007482 -0.004899086 -0.002861154 0.000001978 0.050124162 0.077892702 -0.000002467 -0.007564930 0.002805947 -0.000005961 0.009651247 0.045862309 0.000016590 0.004211647 -0.010950726 -0.000000882 -0.040703247 -0.070464943 0.000003215 0.004808780 0.010031196 -0.000000905 0.010764943 0.010940873 -0.000000980 -0.008720943 -0.004956948 0.000000930 0.005112685 0.010036982 -0.000001330 0.001805633 -0.010817757 0.000000443 0.077892702 0.024172318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -394.415519342345 -394.415543791163 -0.000024448817 -394.415531643446 0.000012147716 -394.415545783120 -0.000014139674 -394.415546210653 -0.000000427533 -394.415546295009 -0.000000084356 -394.415546301107 -0.000000006098 -394.415546301554 -0.000000000447 -394.415546301597 -0.000000000043 -394.415546301602 -0.000000000005 -394.415546301603 -0.000000000001 -394.415546302 11 3.925298700568e+02 -1.578371715482e+03 4.630663917579e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732181 -14.060039 -14.023010 -14.019045 -10.013575 -9.985367 -9.954801 -9.941726 -0.945719 -0.886570 -0.841326 -0.827891 -0.733910 -0.616586 -0.565199 -0.526648 -0.518617 -0.494529 -0.423773 -0.401837 -0.384915 -0.350357 -0.341583 -0.314211 -0.310220 -0.307016 -0.230374 -0.210423 -0.209866 -0.078375 -0.031657 -0.018898 0.030827 0.057222 0.067645 0.097096 0.104948 0.140447 0.153881 0.187758 0.200546 0.221738 0.243629 0.262497 0.289413 0.317642 0.324712 0.332094 0.344380 0.369411 0.387006 0.399118 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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 1.13251 0.85922 0.97118 0.85745 1.21380 1.10568 1.06015 0.38666 0.30877 0.39908 1.15912 0.83131 0.82489 0.73085 0.99161 0.96762 1.18443 0.23044 0.17417 0.54144 1.15906 0.83139 0.82319 0.72395 0.97286 1.00192 1.17546 0.16480 0.21416 0.50779 1.16042 0.82965 0.94904 0.76797 0.86883 0.97740 0.86084 0.20032 0.17869 0.24838 1.17416 0.81426 0.74215 0.36015 0.88462 0.86204 0.92860 -0.08617 -0.14158 0.27666 1.17456 0.81411 0.79330 0.21657 0.89614 0.84313 0.73953 0.13166 0.04464 0.16919 1.17448 0.81413 0.77031 0.50099 0.85430 0.98574 0.71447 0.04635 0.14686 0.18346 1.17460 0.81372 0.78420 0.35402 0.83480 0.90465 0.79190 0.23502 0.18054 0.21861 0.50372 0.19961 0.48858 0.16685 0.48802 0.17494 0.48706 0.15703 0.49173 0.17506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.294498 -0.635872 -0.574586 -0.041539 0.185103 0.177167 -0.191105 -0.292062 0.296667 0.344566 0.337036 0.355912 0.333211 0.00000 8.47595169e-01 -7.64907333e-01 -3.76262738e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1544 -1.9442 -0.0010 2.9019 -41.4734 -43.9689 -49.1570 -20.8069 0.0001 -0.0016 3.3931 0.8976 -4.2906 -20.8069 0.0001 -0.0016 16.1090 -28.7773 -0.0191 -0.0496 -2.9367 -0.0119 -1.2861 1.3070 -0.0093 -0.0044 -600.4958 -479.4336 -48.7555 -108.9286 0.0081 -88.2957 -0.0145 0.0097 0.0008 -191.4735 -136.9606 -101.8240 -0.0004 0.0042 11.8168 0 -394.4155463 1.415E-9 1.479E-4 2.5226584,0.6673153,-3.1899737,-15.4694315,0.0000622,-0.0011771 C01 [X(C4H5N3O1)] 0.8475952 -0.7649073 -0.0003763 @ -0.000268358 -0.000218571 0.000010103 -0.000106659 -0.000047204 0.000004464 -0.000064459 0.000049794 -0.000000830 -0.000222960 -0.000360458 -0.000028003 -0.000149333 0.000014116 -0.000016014 0.000470247 0.000232024 -0.000025096 0.000109328 -0.000127089 -0.000002401 0.000251122 0.000360880 0.000053001 -0.000008014 0.000039163 0.000002404 -0.000041530 0.000020595 0.000001796 -0.000018123 0.000064140 0.000000528 0.000010247 -0.000015499 0.000000103 0.000038492 -0.000011891 -0.000000056 106.06230000000001 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231663 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.06230000000001 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21300.inp" -scrdir="/scratch/" chk=000231663-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 000231663 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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| 0.000457 0.000143 0.003805 0.001263 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.908480e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 328.3598861032 90 212 90 29 29 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 0 106.06230000000001 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.326349 0.000000 4.171103 4.892283 0.000000 4.859426 3.621249 3.730297 0.000000 2.425731 2.443688 2.454155 2.627447 0.000000 1.271797 1.383235 3.771593 3.646648 1.500441 0.000000 2.811079 3.694246 1.364564 3.550233 1.389045 2.466889 0.000000 3.713453 2.852727 2.929673 1.202484 1.424965 2.555848 2.449901 0.000000 2.391087 3.956476 2.110259 4.571782 2.117320 2.584849 1.096813 3.416247 0.000000 3.248369 1.019576 5.023026 2.947131 2.627067 2.111859 4.004045 2.482381 4.501998 0.000000 2.547927 1.018429 5.787939 4.600188 3.374443 2.067541 4.522442 3.870880 4.604431 1.762015 0.000000 4.826761 5.108291 1.021080 3.157338 2.718225 4.189511 2.082513 2.658468 3.027239 5.032753 6.076880 0.000000 4.721007 5.758014 1.016654 4.727303 3.360555 4.542998 2.078378 3.945375 2.397056 5.972626 6.600813 1.748437 0.000000 C4H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:1.3,2.2,3.3,4.3,6.1,8.1/rA:13O1NNN1C3C3C3C2HHHHH/rB:;;;;s1s2s5;s3s5;s4s5;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;; 2.6463464 1.8026034 1.0722335 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= 1656 LenP2D= 6277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.95D-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 -394.250088852893 -394.091139652139 0.158949200754 -394.355976282365 -0.264836630226 -394.392151264466 -0.036174982101 -394.404612369293 -0.012461104827 -394.413956934148 -0.009344564855 -394.415529633640 -0.001572699492 -394.415577518906 -0.000047885266 -394.415580920072 -0.000003401166 -394.415534183001 0.000046737071 -394.415533865111 0.000000317890 -394.415534281305 -0.000000416194 -394.415534281469 -0.000000000164 -394.415534289604 -0.000000008135 -394.415534290624 -0.000000001019 -394.415534290679 -0.000000000056 -394.415534290698 -0.000000000019 -394.415534290695 0.000000000003 -394.415534291 18 3.925299161669e+02 -1.578371765196e+03 4.630664286350e+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=9325199. 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= 4.21D-15 2.38D-09 XBig12= 2.42D+02 9.32D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 1.28D+02 2.82D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 9.54D-01 1.95D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 3.70D-04 2.90D-03. 32 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 6.53D-08 4.19D-05. 4 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 4.57D-12 3.31D-07. 1 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 7.12D-16 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 193 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.943 4.925 89.134 0.000 -0.001 28.074 157.663 10.166 222.269 0.003 -0.015 38.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT196.300S 2017-12-21T05:26:01.000+01:00 -18.73218 -14.06003 -14.02300 -14.01905 -10.01357 -9.98536 -9.95480 -9.94173 -0.94572 -0.88657 -0.84133 -0.82789 -0.73391 -0.61659 -0.56520 -0.52665 -0.51862 -0.49453 -0.42377 -0.40184 -0.38491 -0.35036 -0.34158 -0.31421 -0.31022 -0.30702 -0.23037 -0.21042 -0.20987 -0.07837 -0.03166 -0.01890 0.03083 0.05722 0.06765 0.09709 0.10495 0.14045 0.15387 0.18775 0.20054 0.22176 0.24360 0.26250 0.28940 0.31766 0.32472 0.33211 0.34436 0.36941 0.38702 0.39911 0.40959 0.42563 0.44677 0.47561 0.49776 0.49913 0.51290 0.51795 0.55255 0.62560 0.62899 0.66043 0.71639 0.77645 0.78378 0.81415 0.83114 0.85191 0.90922 0.92954 0.96022 1.00543 1.03327 1.06806 1.09563 1.19143 1.29304 1.36238 1.41158 1.68573 22.27105 22.52141 22.60364 22.67387 31.41132 31.45980 31.48727 41.55816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.294490 -0.635842 -0.574586 -0.041524 0.185145 0.177176 -0.191154 -0.292130 0.296700 0.344562 0.337032 0.355902 0.333207 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N N C C C C -0.294490 0.045753 0.114523 -0.041524 0.185145 0.177176 0.105546 -0.292130 0.00000 -1.00928690e+00 -5.33789306e-01 3.75357024e-04 8.69425228e+01 4.92507051e+00 8.91339683e+01 -2.14448217e-04 -1.31902324e-03 2.80744998e+01 -12.3432 -11.3155 -6.0357 0.0003 0.0003 0.0004 80.6124 124.2135 184.6848 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 80.5932 124.2105 184.6847 194.1269 275.2882 402.5591 419.2282 488.1132 515.5329 532.0883 552.1459 595.2090 617.5853 648.8154 727.5265 736.1417 989.1405 1049.6357 1072.4715 1134.2545 1292.1339 1341.9642 1371.2975 1576.0552 1614.5500 1639.0983 1672.6591 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