Gaussian 09 GINC-KIMIK2103 CBGUSER 000145813 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.05499999999999 0 1 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24789.inp" -scrdir="/scratch/" chk=000145813.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145813 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 R12 1 2 3 3 3 4 5 5 6 7 7 8 4 4 6 8 11 5 6 7 9 8 10 12 1.2614 1.2613 1.3706 1.3704 1.0107 1.4065 1.3775 1.4167 1.0817 1.3775 1.0816 1.0809 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 6 6 8 1 1 2 4 4 6 3 3 5 5 5 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 11 11 2 5 5 6 7 7 5 9 9 8 10 10 7 12 12 109.5752 125.2091 125.2158 120.9599 119.5196 119.5205 124.7229 127.9074 107.3697 107.8374 120.095 132.0677 107.3806 127.5237 125.0956 107.8372 120.6477 131.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 11 11 6 6 11 11 1 1 2 2 4 4 7 7 4 4 6 6 5 5 10 10 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 9 5 9 7 12 7 12 6 7 6 7 3 9 3 9 8 10 8 10 3 12 3 12 0.013 -179.9844 179.9941 -0.0033 -0.0074 179.998 -179.9886 0.0169 179.957 0.0063 -0.0667 179.9826 -179.9725 0.0245 -0.0132 179.9837 179.9663 -0.034 0.0087 -179.9916 -0.0009 179.9929 179.9994 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 64 100 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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 6020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.59D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01605 0.01931 0.02062 0.02082 0.02130 0.02214 0.02255 0.02281 0.09498 0.10244 0.15994 0.16000 0.16020 0.22018 0.23515 0.24941 0.24997 0.31866 0.35795 0.35829 0.35938 0.40729 0.41477 0.43727 0.45838 0.48009 0.50131 0.53072 0.70473 0.79249 RFO step: Lambda=-1.18230528D-05. 1 2 3 0.00198568 0.00000500 0.00000000 0.00000716 0.00000523 0.00000523 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.44946 2.45459 2.61159 2.65540 1.92550 2.72693 2.65343 2.71498 2.05215 2.63352 2.05308 2.05437 1.92771 2.17501 2.18046 2.16630 2.05670 2.06018 2.17147 2.20273 1.90899 1.85154 2.16651 2.26513 1.85204 2.19951 2.23163 1.88449 2.12190 2.27679 -0.00023 3.14154 3.14141 -0.00001 0.00010 -3.14155 -3.14154 0.00000 -3.13894 0.00245 -0.00246 3.13892 -3.14150 -0.00009 0.00027 -3.14151 3.14156 0.00011 -0.00022 3.14152 0.00007 -3.14146 3.14152 -0.00002 -0.00136 -0.00134 0.00036 0.00008 -0.00004 -0.00075 0.00081 0.00090 0.00003 0.00049 0.00001 0.00006 0.00004 -0.00005 0.00001 0.00005 -0.00008 0.00003 0.00015 0.00029 -0.00044 0.00021 -0.00056 0.00035 0.00009 0.00029 -0.00038 0.00010 -0.00010 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00025 0.00025 0.00026 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00112 -0.00169 0.00145 -0.00027 0.00017 0.00060 0.00151 0.00146 0.00004 0.00110 0.00000 0.00025 -0.00015 -0.00118 0.00133 -0.00086 0.00010 0.00071 0.00039 0.00090 -0.00129 0.00068 -0.00479 0.00411 0.00068 0.00367 -0.00435 0.00009 0.00081 -0.00089 0.00018 0.00002 0.00013 -0.00003 -0.00006 0.00000 -0.00001 0.00005 -0.00302 -0.00282 0.00263 0.00282 -0.00007 0.00011 -0.00024 -0.00006 0.00003 -0.00012 0.00021 0.00005 -0.00009 -0.00016 0.00007 0.00000 -0.00110 -0.00091 -0.00051 -0.00032 -0.00030 -0.00222 -0.00013 0.00036 0.00004 -0.00027 -0.00001 -0.00014 0.00007 0.00028 -0.00035 0.00132 -0.00063 -0.00069 -0.00010 0.00034 -0.00025 0.00017 -0.00046 0.00028 -0.00008 0.00004 0.00003 0.00009 -0.00064 0.00056 0.00010 0.00005 0.00005 0.00000 -0.00008 -0.00006 -0.00003 -0.00001 0.00039 0.00043 -0.00036 -0.00033 -0.00005 0.00000 -0.00008 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00003 0.00001 0.00002 0.00000 -0.00222 -0.00261 0.00094 -0.00059 -0.00014 -0.00161 0.00138 0.00182 0.00009 0.00083 -0.00001 0.00011 -0.00008 -0.00089 0.00098 0.00048 -0.00051 0.00004 0.00030 0.00125 -0.00154 0.00085 -0.00525 0.00440 0.00061 0.00371 -0.00432 0.00017 0.00017 -0.00034 0.00028 0.00007 0.00018 -0.00003 -0.00014 -0.00006 -0.00004 0.00004 -0.00262 -0.00239 0.00226 0.00249 -0.00012 0.00011 -0.00032 -0.00009 0.00004 -0.00011 0.00024 0.00009 -0.00006 -0.00015 0.00009 0.00000 2.44725 2.45198 2.61253 2.65481 1.92537 2.72531 2.65481 2.71680 2.05223 2.63435 2.05307 2.05448 1.92763 2.17412 2.18144 2.16678 2.05619 2.06022 2.17177 2.20397 1.90744 1.85239 2.16127 2.26953 1.85265 2.20322 2.22731 1.88467 2.12206 2.27646 0.00005 -3.14158 3.14159 -0.00004 -0.00004 3.14158 -3.14158 0.00004 -3.14156 0.00006 -0.00020 3.14141 3.14156 0.00002 -0.00005 3.14159 -3.14159 0.00000 0.00002 -3.14158 0.00001 3.14157 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001360 0.000369 0.008168 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130046e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 5 6 7 7 8 4 4 6 8 11 5 6 7 9 8 10 12 1.2962 1.2989 1.382 1.4052 1.0189 1.443 1.4041 1.4367 1.0859 1.3936 1.0864 1.0871 -DE/DX = -0.0014|-DE/DX = -0.0013|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 8 1 1 2 4 4 6 3 3 5 5 5 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 11 11 2 5 5 6 7 7 5 9 9 8 10 10 7 12 12 110.4497 124.6191 124.9312 124.1198 117.8401 118.0394 124.4162 126.207 109.3769 106.0857 124.132 129.7823 106.1142 126.0227 127.8631 107.9736 121.5758 130.4507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 11 11 6 6 11 11 1 1 2 2 4 4 7 7 4 4 6 6 5 5 10 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 9 5 9 7 12 7 12 6 7 6 7 3 9 3 9 8 10 8 10 3 12 3 -0.013 -180.003 179.9897 -0.0003 0.0055 180.0026 -179.9972 -0.0001 -179.8477 0.1403 -0.1412 179.8469 180.0054 -0.0054 0.0156 180.0048 -180.002 0.0063 -0.0124 -180.0041 0.0042 180.0075 -180.0042 -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 = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; 0.000000 2.195230 0.000000 4.512631 4.140131 0.000000 1.261385 1.261337 3.578736 0.000000 2.306019 2.305988 2.220945 1.406519 0.000000 3.589320 2.812871 1.370574 2.466374 1.377498 0.000000 2.898514 3.648133 2.220774 2.536512 1.416718 2.251620 0.000000 4.213950 4.532577 1.370394 3.622989 2.251754 2.239425 1.377468 0.000000 4.166406 2.786517 2.129595 2.924766 2.250345 1.081650 3.319755 3.253686 0.000000 2.834835 4.188059 3.262801 2.950435 2.245798 3.302071 1.081604 2.186429 4.350269 0.000000 5.498921 4.928359 1.010724 4.508570 3.195165 2.120713 3.195030 2.120610 2.498119 4.201933 0.000000 5.143385 5.609469 2.134589 4.663558 3.317739 3.255956 2.244879 1.080894 4.208553 2.716816 2.506396 0.000000 5.3864584 1.6187615 1.2446993 -9.95958 -9.95474 -9.92140 -1.12713 -0.95482 -0.95155 -0.78490 -0.71368 -0.67235 -0.57103 -0.53092 -0.51250 -0.47710 -0.46729 -0.43380 -0.41495 -0.40351 -0.40154 -0.37682 -0.26131 -0.25393 -0.24855 -0.22942 -0.22031 -0.11474 -0.02868 0.01824 0.03285 0.09696 0.09923 0.12777 0.13436 0.14371 0.16549 0.20446 0.22195 0.23475 0.25363 0.27494 0.30248 0.30284 0.32551 0.33299 0.34180 0.36190 0.39711 0.40000 0.42366 0.46687 0.49884 0.52197 0.54104 0.54620 0.57549 0.61468 0.62023 0.68563 0.68700 0.72571 0.74110 0.77398 0.78723 0.82413 0.86332 0.88918 0.89481 1.00543 1.01639 1.11912 1.14331 1.28937 1.34961 1.36727 1.56049 1.78572 22.28968 22.46768 22.59864 22.70557 31.35149 31.39090 41.47479 41.58921 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78053 -18.77967 -14.20547 -14.08481 -9.96359 -9.95958 -9.95474 -9.92140 -1.12713 -0.95482 -0.95155 -0.78490 -0.71368 -0.67235 -0.57103 -0.53092 -0.51250 -0.47710 -0.46729 -0.43380 -0.41495 -0.40351 -0.40154 -0.37682 -0.26131 -0.25393 -0.24855 -0.22942 -0.22031 -0.11474 -0.02868 0.01824 0.03285 0.09696 0.09923 0.12777 0.13436 0.14371 0.16549 0.20446 0.22195 0.23475 0.25363 0.27494 0.30248 0.30284 0.32551 0.33299 0.34180 0.36190 0.39711 0.40000 0.42366 0.46687 0.49884 0.52197 0.54104 0.54620 0.57549 0.61468 0.62023 0.68563 0.68700 0.72571 0.74110 0.77398 0.78723 0.82413 0.86332 0.88918 0.89481 1.00543 1.01639 1.11912 1.14331 1.28937 1.34961 1.36727 1.56049 1.78572 22.28968 22.46768 22.59864 22.70557 31.35149 31.39090 41.47479 41.58921 0.58052 0.00337 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06490 0.08709 -0.01718 0.03057 -0.01538 -0.03299 0.00059 -0.00683 -0.05024 -0.00006 -0.03725 -0.05619 -0.00039 0.00000 -0.00278 0.01595 0.00000 0.00000 -0.00014 0.00000 0.00443 0.00000 0.00000 0.00205 0.00000 -0.00182 0.00120 0.02039 0.00189 -0.04055 0.02298 0.00753 -0.03615 0.01471 -0.00001 0.01281 -0.01215 0.00027 -0.00001 -0.00765 0.00272 -0.01471 0.00000 -0.00051 -0.00178 0.01411 -0.00001 0.00077 0.02189 -0.00004 0.00787 0.00524 -0.01355 -0.00007 0.00486 0.00088 0.00001 -0.00230 -0.00157 -0.00847 0.00918 0.00006 -0.00165 0.00646 0.00040 -0.00362 -0.00382 0.01420 0.01384 0.00636 0.10673 0.10826 -0.00202 -0.00078 -0.00003 0.00074 -0.00722 -0.00024 -1.24309 1.20416 0.45930 0.00270 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.08608 0.11577 -0.02284 0.04086 -0.02055 -0.04412 0.00087 -0.00913 -0.06719 -0.00008 -0.04978 -0.07513 -0.00048 0.00000 -0.00367 0.02128 0.00000 0.00000 -0.00004 0.00000 0.00588 0.00000 0.00000 0.00284 0.00000 -0.00243 0.00127 0.02758 0.00239 -0.05442 0.03024 0.00985 -0.04778 0.01944 -0.00002 0.01702 -0.01807 0.00040 -0.00001 -0.01011 0.00407 -0.02039 -0.00001 -0.00078 -0.00199 0.01912 -0.00001 -0.00015 0.02692 -0.00004 0.00937 0.00659 -0.01983 -0.00014 0.00934 0.00063 0.00001 -0.00349 -0.00168 -0.01221 0.01383 0.00061 -0.00282 0.00878 0.00105 -0.00497 -0.00661 0.02340 0.02284 0.01065 0.17903 0.18195 0.00038 0.00015 0.00001 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13269 0.85889 0.98575 0.92164 1.25647 1.01346 1.04539 0.38626 0.24484 0.36785 1.13268 0.85890 0.98446 0.92161 1.25811 1.00698 1.05368 0.39066 0.24416 0.37089 1.15915 0.83120 0.84331 0.66373 1.00862 1.01071 1.11530 0.11519 0.10217 0.43820 1.15952 0.83054 0.89789 0.58133 1.02128 0.96281 0.98473 0.16776 0.04928 0.30294 1.17419 0.81421 0.76574 0.25801 0.81244 0.94100 0.90657 -0.05844 -0.18263 0.23472 1.17430 0.81427 0.75734 0.49059 0.80671 0.98494 0.82822 0.07956 0.15297 0.21258 1.17429 0.81420 0.75127 0.50990 0.88883 0.95501 0.81069 0.03782 0.17418 0.23096 1.17432 0.81435 0.76018 0.43540 0.97574 0.79876 0.84859 0.12627 0.00594 0.24870 0.50983 0.19142 0.50967 0.20320 0.49564 0.17201 0.51405 0.22051 7.2177 1.3413 -0.0011 7.3412 -44.0599 -42.3735 -46.9941 3.3480 -0.0035 -0.0050 0.4159 2.1024 -2.5183 3.3480 -0.0035 -0.0050 56.4635 4.1743 0.0001 16.2999 8.3209 -0.0062 -8.6408 0.6588 -0.0022 -0.0010 -699.4126 -243.2094 -45.7019 24.0145 -0.0276 10.4579 -0.0127 0.0012 0.0057 -166.3248 -139.6955 -57.3853 -0.0168 -0.0067 1.8416 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; 0.000000 2.292622 0.000000 4.555315 4.180535 0.000000 1.296200 1.298913 3.621561 0.000000 2.347231 2.351959 2.226393 1.443029 0.000000 3.658911 2.847264 1.381993 2.518799 1.404134 0.000000 2.897059 3.706693 2.263885 2.568220 1.436705 2.318261 0.000000 4.231509 4.590299 1.405176 3.664219 2.262224 2.289409 1.393597 0.000000 4.207391 2.761729 2.184802 2.936252 2.258817 1.085949 3.380764 3.327182 0.000000 2.771134 4.215000 3.321939 2.941953 2.253980 3.363599 1.086442 2.231829 4.397165 0.000000 5.553467 4.975996 1.018932 4.562231 3.210620 2.132634 3.243383 2.156940 2.570902 4.270746 0.000000 5.152863 5.672604 2.180860 4.706626 3.333401 3.312304 2.256064 1.087127 4.298508 2.765918 2.559467 0.000000 5.0483388 1.5962837 1.2127979 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= 87 87 87 88 88 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 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= 1596 NPrTT= 8436 LenC2= 1549 LenP2D= 5986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.72D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -413.938960389384 -414.024624832526 -0.085664443142 -414.143206110831 -0.118581278306 -413.692641947268 0.450564163564 -414.125773317415 -0.433131370147 -414.174501878616 -0.048728561201 -414.175577988758 -0.001076110142 -414.175869198570 -0.000291209812 -414.175879553314 -0.000010354744 -414.175883320828 -0.000003767514 -414.175880483571 0.000002837257 -414.175879847971 0.000000635600 -414.175880577127 -0.000000729156 -414.175880566016 0.000000011111 -414.175880584422 -0.000000018407 -414.175880584675 -0.000000000253 -414.175880584681 -0.000000000006 -414.175880584682 -0.000000000001 -414.175880585 18 4.130056767351e+02 -1.676741461167e+03 4.960293009177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83964555e+00 5.27719969e-01 -4.29046572e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 6 6 6 6 1 1 1 1 -0.011277105 -0.045231001 -0.000029321 -0.012463056 0.047042615 -0.000007094 0.000935393 0.014822115 -0.000020262 -0.002402429 -0.002933202 0.000064482 0.009658185 -0.004774865 -0.000053237 0.007378356 0.036936588 0.000011039 -0.003598626 -0.028974382 0.000010707 0.015006349 -0.016537983 0.000016330 -0.006039248 0.002224203 0.000004502 -0.003689635 -0.002804431 0.000001776 0.004282338 0.005345545 0.000000591 0.002209477 -0.005115202 0.000000487 0.047042615 0.014722579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -414.183811744636 -414.184012198553 -0.000200453917 -414.184005965204 0.000006233349 -414.184011184338 -0.000005219134 -414.184013468963 -0.000002284624 -414.184015468010 -0.000001999048 -414.184015485694 -0.000000017684 -414.184015485882 -0.000000000188 -414.184015486028 -0.000000000146 -414.184015486030 -0.000000000002 -414.184015486035 -0.000000000006 -414.184015486 11 4.124360399878e+02 -1.664461626630e+03 4.903213291593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786967 -18.785697 -14.202002 -14.087971 -9.968819 -9.963847 -9.960924 -9.927113 -1.094122 -0.938763 -0.937284 -0.770469 -0.707761 -0.661573 -0.567538 -0.529640 -0.511242 -0.461712 -0.458511 -0.432943 -0.417936 -0.402822 -0.394914 -0.375098 -0.257927 -0.254037 -0.244480 -0.229139 -0.225764 -0.122620 -0.036250 0.016140 0.022509 0.083634 0.095299 0.100155 0.126580 0.134708 0.155142 0.193707 0.207708 0.211222 0.255787 0.268996 0.304452 0.304754 0.322055 0.327010 0.337558 0.348944 0.381260 0.396170 0.422417 0.447182 0.497067 0.507004 0.529096 0.542154 0.563844 0.595923 0.611919 0.671183 0.679785 0.718329 0.739932 0.776610 0.785543 0.824114 0.857341 0.887982 0.897387 1.001304 1.009758 1.114286 1.137018 1.286875 1.347063 1.370171 1.548391 1.745896 22.285483 22.461853 22.585734 22.682476 31.350849 31.387934 41.460347 41.562278 29.117158 29.117225 22.047151 22.046193 15.956140 15.954696 15.957479 15.955299 2.484585 2.245992 2.419329 1.904876 1.772764 1.962938 1.589694 1.258248 2.298592 2.135036 1.659948 2.364580 1.419672 1.409376 1.318963 1.578849 1.643422 2.317556 2.399752 1.314889 2.567617 2.548475 1.707165 1.319264 1.820891 2.019247 1.972575 2.060265 1.627529 1.577492 1.698540 1.338393 2.337326 2.375869 1.300474 1.961518 1.324687 1.532360 1.923213 1.462349 1.461855 1.725700 2.620563 1.543160 2.318838 3.076852 2.077475 2.538212 2.568457 2.098726 2.543529 2.925818 1.975719 2.605539 2.662373 2.374535 2.322377 2.666590 2.587074 2.533835 2.780546 2.672691 2.845211 2.508621 2.622749 2.880066 2.709543 3.150744 3.183409 3.914349 4.918769 5.361933 57.406820 57.403078 57.401207 57.386270 80.066541 80.074493 105.852006 105.839117 4.124360399878D+02 PT185.600S 2017-07-21T11:51:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C H H H H -0.213216 -0.222119 -0.287574 0.041902 0.334202 -0.301478 -0.347159 -0.188240 0.298758 0.287131 0.332359 0.265435 0.00000 -9.96385 -9.96092 -9.92711 -1.09412 -0.93876 -0.93728 -0.77047 -0.70776 -0.66157 -0.56754 -0.52964 -0.51124 -0.46171 -0.45851 -0.43294 -0.41794 -0.40282 -0.39491 -0.37510 -0.25793 -0.25404 -0.24448 -0.22914 -0.22576 -0.12262 -0.03625 0.01614 0.02251 0.08363 0.09530 0.10016 0.12658 0.13471 0.15514 0.19371 0.20771 0.21122 0.25579 0.26900 0.30445 0.30475 0.32205 0.32701 0.33756 0.34894 0.38126 0.39617 0.42242 0.44718 0.49707 0.50700 0.52910 0.54215 0.56384 0.59592 0.61192 0.67118 0.67978 0.71833 0.73993 0.77661 0.78554 0.82411 0.85734 0.88798 0.89739 1.00130 1.00976 1.11429 1.13702 1.28687 1.34706 1.37017 1.54839 1.74590 22.28548 22.46185 22.58573 22.68248 31.35085 31.38793 41.46035 41.56228 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78697 -18.78570 -14.20200 -14.08797 -9.96882 -9.96385 -9.96092 -9.92711 -1.09412 -0.93876 -0.93728 -0.77047 -0.70776 -0.66157 -0.56754 -0.52964 -0.51124 -0.46171 -0.45851 -0.43294 -0.41794 -0.40282 -0.39491 -0.37510 -0.25793 -0.25404 -0.24448 -0.22914 -0.22576 -0.12262 -0.03625 0.01614 0.02251 0.08363 0.09530 0.10016 0.12658 0.13471 0.15514 0.19371 0.20771 0.21122 0.25579 0.26900 0.30445 0.30475 0.32205 0.32701 0.33756 0.34894 0.38126 0.39617 0.42242 0.44718 0.49707 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-2.63777 -1.11864 -0.02651 -0.01205 -0.15776 -0.05960 0.00928 -0.03610 -0.08028 -0.09574 -0.01707 -0.00652 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.13277 0.85883 0.99100 0.93054 1.27260 0.96596 1.04469 0.40545 0.24124 0.37687 1.13276 0.85884 0.98991 0.93147 1.26487 0.96716 1.05241 0.40613 0.24662 0.38067 1.15919 0.83120 0.84049 0.68835 0.99967 0.99542 1.11392 0.12440 0.12265 0.44314 1.15964 0.83050 0.89438 0.63707 1.00275 0.94524 0.96776 0.16860 0.04727 0.31065 1.17430 0.81422 0.76560 0.31161 0.79099 0.92651 0.89379 -0.07069 -0.17712 0.24269 1.17434 0.81431 0.75752 0.49978 0.80045 0.97724 0.82048 0.07703 0.13865 0.21741 1.17434 0.81423 0.75243 0.52273 0.88355 0.94694 0.80110 0.03582 0.16162 0.23452 1.17437 0.81438 0.75964 0.45212 0.96697 0.78094 0.84443 0.12263 0.00353 0.25546 0.50548 0.19251 0.50617 0.20709 0.49190 0.17710 0.51060 0.22522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C H H H H -0.219934 -0.230839 -0.318440 0.036141 0.328086 -0.277203 -0.327264 -0.174487 0.302010 0.286749 0.330999 0.264181 0.00000 2.81218343e+00 5.21716288e-01 -1.73847889e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1479 1.3261 -0.0044 7.2698 -44.0362 -42.0188 -47.4319 3.2423 0.0127 -0.0007 0.4595 2.4768 -2.9363 3.2423 0.0127 -0.0007 56.1645 4.4507 0.0090 16.3669 8.0184 -0.0145 -8.8985 0.6071 -0.0017 -0.0040 -708.5848 -254.7660 -46.5304 23.4755 0.1270 9.5853 0.0129 0.0518 0.0224 -169.8474 -142.7638 -60.1064 0.0037 0.0229 1.6334 0 -414.1840155 4.942E-9 5.265E-4 0.3416041,1.8414405,-2.1830446,2.4105583,0.0094273,-0.0005396 C01 [X(C4H4N2O2)] 2.8121834 0.5217163 -0.0017385 @ 0.000676146 0.001178796 -0.000240168 0.000640126 -0.001175258 -0.000241304 0.000527926 0.000221600 0.000017991 -0.000564605 0.000082761 0.000685413 -0.002043869 -0.000062417 -0.000139643 -0.000234292 0.000287177 -0.000056587 -0.000125708 -0.000537809 -0.000045014 0.000375055 -0.000065365 -0.000000696 0.000412907 0.000150795 0.000000435 0.000310042 -0.000103155 0.000002975 -0.000048933 0.000002907 0.000010424 0.000075205 0.000019967 0.000006174 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000145813 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.05499999999999 0 1 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13755.inp" -scrdir="/scratch/" chk=000145813-Freq.chk nprocshared=4 mem=3GB #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 000145813 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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| 0.002067 0.000529 0.007961 0.002334 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.147697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.5202405060 88 208 88 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; 0.000000 2.292622 0.000000 4.555315 4.180535 0.000000 1.296201 1.298913 3.621561 0.000000 2.347231 2.351959 2.226392 1.443029 0.000000 3.658912 2.847264 1.381992 2.518799 1.404135 0.000000 2.897060 3.706693 2.263885 2.568220 1.436705 2.318260 0.000000 4.231510 4.590299 1.405175 3.664219 2.262224 2.289409 1.393597 0.000000 4.207391 2.761729 2.184802 2.936252 2.258817 1.085948 3.380763 3.327181 0.000000 2.771135 4.215000 3.321939 2.941953 2.253979 3.363599 1.086443 2.231830 4.397165 0.000000 5.553467 4.975996 1.018932 4.562231 3.210620 2.132633 3.243383 2.156940 2.570902 4.270747 0.000000 5.152863 5.672603 2.180859 4.706625 3.333400 3.312303 2.256063 1.087127 4.298508 2.765918 2.559467 0.000000 C4H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,8,6,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s4;s3s5;s5;s3s7;s6;s7;s3;s8;/rC:;;;;;;;;;;;; 5.0483391 1.5962835 1.2127978 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= 1596 NPrTT= 8436 LenC2= 1549 LenP2D= 5986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.72D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -413.940669548641 -414.026353632399 -0.085684083757 -414.148081770803 -0.121728138404 -413.630240264519 0.517841506284 -414.126602873461 -0.496362608942 -414.181766852869 -0.055163979408 -414.183645759532 -0.001878906663 -414.183995113721 -0.000349354189 -414.184006773794 -0.000011660073 -414.184010472287 -0.000003698493 -414.184014452898 -0.000003980610 -414.184013578558 0.000000874339 -414.184014533590 -0.000000955032 -414.184014531391 0.000000002199 -414.184014552266 -0.000000020875 -414.184014553134 -0.000000000868 -414.184014553146 -0.000000000012 -414.184014553151 -0.000000000005 -414.184014553 18 4.124360436650e+02 -1.664461617916e+03 4.903213191918e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 402653184 MDV= 394940693 LenX= 394940693 LenY= 394932508 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= 3916 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= 402652972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8601788. 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= 3916 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= 4.39D-15 2.56D-09 XBig12= 2.56D+02 1.07D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.39D-15 2.56D-09 XBig12= 4.73D+02 6.97D+00. 36 vectors produced by pass 2 Test12= 4.39D-15 2.56D-09 XBig12= 8.68D-01 1.65D-01. 36 vectors produced by pass 3 Test12= 4.39D-15 2.56D-09 XBig12= 1.15D-03 4.76D-03. 33 vectors produced by pass 4 Test12= 4.39D-15 2.56D-09 XBig12= 1.61D-07 5.58D-05. 8 vectors produced by pass 5 Test12= 4.39D-15 2.56D-09 XBig12= 8.04D-12 7.66D-07. 2 vectors produced by pass 6 Test12= 4.39D-15 2.56D-09 XBig12= 1.93D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 187 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.551 0.808 72.945 0.002 0.000 25.329 188.954 11.593 205.264 0.021 0.001 35.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT163.300S 2017-07-21T11:52:01.000+02:00 -18.78697 -18.78570 -14.20200 -14.08797 -9.96882 -9.96385 -9.96092 -9.92711 -1.09412 -0.93876 -0.93728 -0.77047 -0.70776 -0.66157 -0.56754 -0.52964 -0.51124 -0.46171 -0.45851 -0.43294 -0.41794 -0.40282 -0.39491 -0.37510 -0.25793 -0.25404 -0.24448 -0.22914 -0.22576 -0.12262 -0.03625 0.01614 0.02251 0.08363 0.09530 0.10015 0.12658 0.13471 0.15514 0.19371 0.20771 0.21122 0.25579 0.26900 0.30445 0.30475 0.32206 0.32702 0.33756 0.34895 0.38126 0.39617 0.42242 0.44718 0.49707 0.50701 0.52909 0.54216 0.56384 0.59592 0.61192 0.67119 0.67978 0.71833 0.73993 0.77661 0.78554 0.82412 0.85735 0.88798 0.89738 1.00130 1.00976 1.11429 1.13702 1.28687 1.34707 1.37017 1.54839 1.74590 22.28548 22.46185 22.58573 22.68248 31.35085 31.38793 41.46035 41.56228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C H H H H -0.219937 -0.230836 -0.318440 0.036142 0.328081 -0.277205 -0.327257 -0.174488 0.302011 0.286743 0.331000 0.264186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N C C C C -0.219937 -0.230836 0.012559 0.036142 0.328081 0.024806 -0.040513 0.089698 0.00000 -2.82080376e+00 -4.72864224e-01 -1.20392136e-03 9.05507361e+01 8.08021235e-01 7.29453916e+01 1.92210468e-03 2.62043143e-04 2.53289234e+01 -14.7349 -4.7538 -4.5475 -0.0010 -0.0009 -0.0004 91.9959 205.1020 212.8542 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 91.6014 205.0966 212.8391 419.7060 516.0941 585.6591 602.8295 638.5607 704.2947 722.5624 737.6543 828.3286 877.2125 881.6138 939.7350 1023.4793 1080.1284 1146.8078 1180.2200 1243.2312 1313.8814 1347.9288 1411.0895 1426.1739 1486.7104 1546.5691 3237.8022 3260.0507 3265.1408 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