Gaussian 09 GINC-KIMIK2028 CBGUSER 000198423 EM64L-G09RevD.01 3-Nov-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 80.0449 0 1 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28998.inp" -scrdir="/scratch/" chk=000198423.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 000198423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 4 11 12 5 13 14 6 7 8 6 9 10 1.2102 1.4806 1.0188 1.0187 1.4806 1.0187 1.0188 1.5236 1.1159 1.1159 1.5236 1.1159 1.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 11 5 5 13 2 2 2 6 6 7 3 3 3 6 6 9 1 1 4 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 12 12 13 14 14 6 7 8 7 8 8 6 9 10 9 10 10 4 5 5 110.1001 110.1016 106.1648 110.097 110.0962 106.1644 114.552 108.4162 108.411 109.9635 109.9642 105.0904 114.5514 108.4162 108.4091 109.9671 109.9626 105.091 121.8836 121.884 116.2324 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 11 11 11 12 12 12 13 13 13 14 14 14 2 2 7 7 8 8 3 3 9 9 10 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 6 7 8 6 9 10 6 9 10 1 5 1 5 1 5 1 4 1 4 1 4 58.3143 -178.4744 -64.8941 -58.4049 64.8065 178.3868 58.3099 -178.4745 -64.8944 -58.4037 64.8119 178.392 0.0173 -179.9863 -122.3581 57.6382 122.3866 -57.6171 -0.0263 179.9773 -122.4042 57.5995 122.3387 -57.6576 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 68 100 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 14 14 14 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= 6936 LenC2= 1350 LenP2D= 5185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.77D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00454 0.00623 0.00626 0.02202 0.02413 0.03353 0.04355 0.04801 0.06248 0.06330 0.10309 0.10562 0.13630 0.14043 0.15979 0.16000 0.16000 0.16037 0.21867 0.21990 0.24511 0.25000 0.28411 0.30022 0.31981 0.31981 0.32010 0.32149 0.34502 0.35587 0.44536 0.44538 0.44539 0.45550 0.73524 RFO step: Lambda=-5.26002811D-07. 1 2 0.00087377 0.00000057 0.00000054 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.37935 2.76867 1.93933 1.93932 2.76867 1.93933 1.93933 2.92450 2.09675 2.09662 2.92450 2.09661 2.09677 1.96723 1.96679 1.91363 1.96676 1.96727 1.91364 2.02957 1.90963 1.90985 1.88479 1.88526 1.83467 2.02958 1.90986 1.90962 1.88538 1.88468 1.83467 2.11933 2.11933 2.04452 1.08980 -3.05296 -1.05143 -1.08750 1.05293 3.05446 1.08635 -3.05543 -1.05391 -1.09096 1.05045 3.05197 -0.00138 3.13933 -2.15475 0.98596 2.15266 -0.98981 0.00010 -3.14061 -2.15405 0.98843 2.15337 -0.98734 -0.00041 -0.00003 0.00011 0.00011 -0.00003 0.00011 0.00011 0.00014 -0.00005 -0.00005 0.00014 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00009 0.00009 -0.00018 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00027 0.00010 0.00001 0.00001 0.00010 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00010 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00005 -0.00009 -0.00009 0.00017 0.00014 -0.00009 -0.00005 -0.00009 -0.00009 0.00014 0.00017 -0.00009 0.00006 0.00006 -0.00012 -0.00014 -0.00003 -0.00023 0.00013 0.00025 0.00005 -0.00013 -0.00005 -0.00025 0.00014 0.00022 0.00002 0.00025 -0.00024 0.00026 -0.00023 0.00021 -0.00028 -0.00025 0.00024 -0.00021 0.00028 -0.00027 0.00022 -0.00033 -0.00038 0.00011 0.00011 -0.00038 0.00011 0.00011 0.00045 -0.00014 -0.00014 0.00045 -0.00014 -0.00013 0.00038 0.00035 0.00087 0.00035 0.00039 0.00087 0.00026 0.00015 0.00014 -0.00016 -0.00015 -0.00031 0.00026 0.00014 0.00015 -0.00014 -0.00017 -0.00031 0.00030 0.00030 -0.00059 0.00130 0.00141 0.00120 -0.00045 -0.00035 -0.00055 0.00040 0.00053 0.00032 -0.00135 -0.00123 -0.00143 -0.00020 -0.00005 -0.00046 -0.00032 0.00004 0.00019 0.00000 -0.00015 -0.00026 -0.00041 0.00025 0.00010 -0.00060 -0.00028 0.00012 0.00012 -0.00028 0.00012 0.00012 0.00041 -0.00012 -0.00012 0.00041 -0.00012 -0.00012 0.00028 0.00026 0.00078 0.00026 0.00029 0.00078 0.00021 0.00007 0.00005 0.00001 -0.00001 -0.00039 0.00021 0.00005 0.00007 0.00001 -0.00001 -0.00039 0.00036 0.00036 -0.00071 0.00116 0.00138 0.00097 -0.00032 -0.00010 -0.00050 0.00027 0.00048 0.00007 -0.00121 -0.00101 -0.00141 0.00004 -0.00030 -0.00020 -0.00055 0.00025 -0.00009 -0.00025 0.00009 -0.00048 -0.00013 -0.00002 0.00032 2.37875 2.76839 1.93945 1.93945 2.76839 1.93945 1.93945 2.92490 2.09663 2.09650 2.92490 2.09648 2.09665 1.96752 1.96705 1.91441 1.96701 1.96756 1.91441 2.02978 1.90970 1.90989 1.88480 1.88526 1.83428 2.02979 1.90991 1.90968 1.88539 1.88467 1.83428 2.11969 2.11969 2.04381 1.09096 -3.05158 -1.05046 -1.08782 1.05283 3.05395 1.08662 -3.05496 -1.05384 -1.09217 1.04944 3.05055 -0.00133 3.13904 -2.15495 0.98542 2.15291 -0.98990 -0.00015 -3.14052 -2.15452 0.98829 2.15335 -0.98702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000077 0.002699 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.969904e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 4 11 12 5 13 14 6 7 8 6 9 10 1.2591 1.4651 1.0263 1.0262 1.4651 1.0262 1.0262 1.5476 1.1096 1.1095 1.5476 1.1095 1.1096 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 11 5 5 13 2 2 2 6 6 7 3 3 3 6 6 9 1 1 4 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 12 12 13 14 14 6 7 8 7 8 8 6 9 10 9 10 10 4 5 5 112.7142 112.6888 109.643 112.6869 112.7163 109.6432 116.2859 109.4138 109.4263 107.9906 108.0176 105.119 116.2861 109.4267 109.413 108.0244 107.9839 105.1189 121.4286 121.4288 117.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 11 11 11 12 12 12 13 13 13 14 14 14 2 2 7 7 8 8 3 3 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 6 7 8 6 9 10 6 9 10 1 5 1 5 1 5 1 4 1 4 1 62.4411 -174.9215 -60.2426 -62.3089 60.3285 175.0074 62.2433 -175.0634 -60.3848 -62.5072 60.1861 174.8647 -0.0789 179.8706 -123.458 56.4915 123.3386 -56.712 0.0059 -179.9436 -123.4178 56.6328 123.3788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.796312 0.000000 2.796285 5.054892 0.000000 2.394525 1.480610 3.907846 0.000000 2.394526 3.907882 1.480577 2.587443 0.000000 1.210190 2.527504 2.527464 1.523603 1.523598 0.000000 3.127428 2.116938 4.222979 1.115920 2.842486 2.174311 0.000000 3.127585 2.116875 4.222667 1.115926 2.842342 2.174324 1.771714 0.000000 3.127695 4.222702 2.116901 2.842249 1.115909 2.174344 3.180229 2.640976 0.000000 3.127328 4.223051 2.116827 2.842620 1.115931 2.174304 2.641533 3.180652 1.771716 0.000000 2.731841 1.018766 5.170011 2.065634 4.173439 2.741053 2.971210 2.437825 4.400745 4.717389 0.000000 2.732798 1.018741 5.170991 2.065633 4.174022 2.741716 2.437331 2.971142 4.717580 4.401199 1.628987 0.000000 2.731481 5.170185 1.018746 4.173492 2.065552 2.740925 4.401091 4.717116 2.971133 2.437720 5.337007 5.083619 0.000000 2.732922 5.170628 1.018753 4.173728 2.065548 2.741590 4.717601 4.400588 2.437264 2.971072 5.083062 5.338934 1.628976 0.000000 9.1636843 1.9589607 1.6764510 -9.93854 -0.99752 -0.81328 -0.81316 -0.67743 -0.60806 -0.49064 -0.46789 -0.44921 -0.43981 -0.41343 -0.38438 -0.37722 -0.35941 -0.33593 -0.32565 -0.22645 -0.20283 -0.17922 -0.06620 0.04414 0.07521 0.08637 0.12552 0.13736 0.14139 0.14491 0.16263 0.16769 0.19931 0.20961 0.22427 0.23568 0.26344 0.28160 0.31644 0.37545 0.37762 0.38919 0.40071 0.44207 0.49853 0.53479 0.55495 0.56682 0.57397 0.57947 0.63605 0.65118 0.75347 0.78105 0.85512 0.86644 0.94011 0.95844 0.96422 0.97662 0.98157 1.02869 1.09112 1.09288 1.22411 1.41910 1.44512 1.60726 22.38760 22.59715 22.59736 31.45079 31.46907 41.50700 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 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 -18.77361 -13.97973 -13.97972 -9.99117 -9.93856 -9.93854 -0.99752 -0.81328 -0.81316 -0.67743 -0.60806 -0.49064 -0.46789 -0.44921 -0.43981 -0.41343 -0.38438 -0.37722 -0.35941 -0.33593 -0.32565 -0.22645 -0.20283 -0.17922 -0.06620 0.04414 0.07521 0.08637 0.12552 0.13736 0.14139 0.14491 0.16263 0.16769 0.19931 0.20961 0.22427 0.23568 0.26344 0.28160 0.31644 0.37545 0.37762 0.38919 0.40071 0.44207 0.49853 0.53479 0.55495 0.56682 0.57397 0.57947 0.63605 0.65118 0.75347 0.78105 0.85512 0.86644 0.94011 0.95844 0.96422 0.97662 0.98157 1.02869 1.09112 1.09288 1.22411 1.41910 1.44512 1.60726 22.38760 22.59715 22.59736 31.45079 31.46907 41.50700 0.58053 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.11858 0.00180 0.02713 0.03235 0.00000 0.04492 -0.00001 0.00000 0.00000 -0.04659 -0.00002 0.00000 -0.03388 -0.00002 0.00000 0.00000 -0.00661 0.00000 0.00000 -0.02473 0.00000 -0.00544 -0.00001 0.00000 0.00007 0.00153 0.01400 0.00000 -0.00003 0.00000 -0.00001 0.05680 -0.01631 0.00002 -0.00001 0.00926 0.00000 -0.00001 0.00000 0.00000 0.01387 -0.00001 0.02923 -0.02771 0.00004 0.00002 -0.00719 0.00000 -0.00183 -0.00001 0.00527 0.00000 0.00000 -0.00004 0.00582 0.00001 0.00000 -0.00001 0.00003 -0.01293 0.00000 -0.00001 0.03138 0.14845 -0.00705 0.00002 -0.00281 -0.00335 0.00000 -1.73063 0.45929 0.00000 0.00002 -0.00005 0.00000 0.00002 -0.15774 0.00241 0.03634 0.04338 0.00000 0.06037 -0.00002 0.00000 0.00001 -0.06247 -0.00002 0.00000 -0.04508 -0.00003 0.00000 0.00000 -0.00867 0.00000 0.00000 -0.03290 0.00000 -0.00675 -0.00001 0.00000 0.00009 0.00130 0.01823 0.00001 -0.00004 0.00000 -0.00002 0.07430 -0.02257 0.00002 -0.00002 0.01168 0.00000 -0.00002 0.00000 0.00000 0.01781 -0.00001 0.03991 -0.04008 0.00005 0.00003 -0.01426 0.00000 -0.00307 -0.00001 0.00962 0.00000 0.00000 -0.00006 0.00869 0.00001 0.00000 -0.00002 0.00004 -0.02150 0.00000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 13 H 1S 2S 14 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 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 C 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|13 H 1S|2S|14 H 1S|2S 1.13247 0.85921 0.97601 0.83341 1.34978 1.07897 0.97208 0.43746 0.21457 0.32915 1.15941 0.83102 0.84956 0.75637 1.07215 1.01733 0.96637 0.42853 0.25844 0.17225 1.15941 0.83102 0.84957 0.75637 1.07173 1.01757 0.96656 0.42798 0.25870 0.17249 1.17429 0.81425 0.72995 0.63794 0.81956 0.89558 0.93560 0.09089 0.14405 0.25288 1.17429 0.81425 0.72995 0.63793 0.81947 0.89569 0.93561 0.09085 0.14409 0.25290 1.17463 0.81386 0.79944 0.31391 0.95325 0.84446 0.67364 0.10167 0.05821 0.12183 0.50519 0.25568 0.50520 0.25568 0.50520 0.25569 0.50519 0.25567 0.50752 0.21889 0.50753 0.21887 0.50753 0.21886 0.50753 0.21890 0.0006 -0.5854 -0.2365 0.6314 -49.5352 -36.7171 -33.1623 -0.0040 -0.0107 -1.9362 -9.7303 3.0877 6.6426 -0.0040 -0.0107 -1.9362 -0.0251 19.7506 -17.6805 0.0422 35.0050 0.7560 0.0072 6.1703 -8.2026 0.0164 -918.0815 -155.0714 -69.5771 -0.3297 -0.1783 -0.1871 -20.4323 -0.0260 -12.3578 -138.4985 -105.4919 -38.2516 -4.5334 -0.0045 -0.0397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.862958 0.000000 2.862965 5.118281 0.000000 2.452020 1.465118 3.957813 0.000000 2.452022 3.957810 1.465118 2.641063 0.000000 1.259096 2.559256 2.559259 1.547577 1.547577 0.000000 3.162970 2.111482 4.226426 1.109555 2.854172 2.164903 0.000000 3.162611 2.111589 4.228493 1.109485 2.856216 2.165208 1.761885 0.000000 3.163100 4.228563 2.111588 2.855735 1.109476 2.165292 3.156890 2.622296 0.000000 3.162488 4.226354 2.111481 2.854655 1.109564 2.164823 2.618852 3.158690 1.761883 0.000000 2.875885 1.026252 5.319009 2.088284 4.291583 2.844623 2.989737 2.445892 4.465672 4.782982 0.000000 2.874812 1.026246 5.316255 2.087985 4.289339 2.843319 2.445911 2.989636 4.782996 4.460963 1.677631 0.000000 2.873581 5.315744 1.026247 4.289342 2.087965 2.842828 4.461814 4.782983 2.989647 2.446226 5.576428 5.315588 0.000000 2.877141 5.319531 1.026249 4.291593 2.088307 2.845127 4.783002 4.464831 2.445575 2.989724 5.322383 5.578129 1.677633 0.000000 8.8786150 1.8951595 1.6215761 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 6936 LenC2= 1350 LenP2D= 5154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.09D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.261590124221 -303.317953366657 -0.056363242436 -303.393719965730 -0.075766599073 -303.146378596998 0.247341368732 -303.407885913706 -0.261507316707 -303.430690242684 -0.022804328979 -303.431254063493 -0.000563820809 -303.431284454918 -0.000030391425 -303.431285004815 -0.000000549897 -303.431344186718 -0.000059181903 -303.431344197954 -0.000000011236 -303.431344201112 -0.000000003158 -303.431344212814 -0.000000011702 -303.431344212913 -0.000000000099 -303.431344212927 -0.000000000014 -303.431344212929 -0.000000000002 -303.431344213 16 3.022828106191e+02 -1.188973483085e+03 3.434343964194e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 939524096 MDV= 935205078 LenX= 935205078 LenY= 935198861 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52188265e-04 -2.30315920e-01 -9.30330024e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.000053032 0.069009254 0.027900216 -0.005092060 -0.007216294 -0.002918647 0.005092101 -0.007204292 -0.002903181 0.017558714 -0.007501220 -0.002989240 -0.017536273 -0.007527259 -0.003031467 0.000053664 -0.063625218 -0.025749742 -0.002166054 0.001140605 0.004223647 -0.002201879 0.003776897 -0.002255288 0.002189757 0.003777572 -0.002251667 0.002177528 0.001138643 0.004225448 0.002575871 -0.000292513 0.010953887 0.002594473 0.007407643 -0.008086472 -0.002596903 0.007416388 -0.008078731 -0.002595908 -0.000300206 0.010961237 0.069009254 0.016744111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.437086918482 -303.437105701918 -0.000018783437 -303.437099721516 0.000005980402 -303.437110309362 -0.000010587846 -303.437110881216 -0.000000571853 -303.437110897148 -0.000000015932 -303.437110898812 -0.000000001665 -303.437110898827 -0.000000000015 -303.437110898829 -0.000000000002 -303.437110899 9 3.020182291470e+02 -1.182416760181e+03 3.404221564293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 939524096 MDV= 935205078 LenX= 935205078 LenY= 935198861 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= 2926 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 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 -18.766821 -13.979860 -13.979857 -9.988247 -9.939633 -9.939614 -0.960910 -0.808344 -0.808209 -0.671284 -0.606219 -0.488435 -0.466012 -0.451907 -0.424296 -0.412876 -0.383848 -0.379009 -0.350825 -0.337081 -0.312487 -0.218782 -0.198933 -0.173928 -0.069668 0.045535 0.072111 0.087003 0.120699 0.138032 0.140388 0.148439 0.158011 0.174034 0.199958 0.208984 0.230458 0.234330 0.260346 0.280019 0.314060 0.366532 0.368120 0.388794 0.400437 0.438632 0.498778 0.505893 0.520301 0.565838 0.592893 0.597025 0.643042 0.653644 0.753959 0.783719 0.852862 0.875588 0.944391 0.945926 0.961525 0.963646 0.980707 1.023951 1.077108 1.097540 1.224368 1.381439 1.431392 1.604607 22.389252 22.584454 22.598156 31.444971 31.466917 41.509690 29.117588 22.049640 22.050077 15.956296 15.956759 15.958869 2.625677 1.860536 1.804684 1.595679 1.585256 1.705131 1.076883 1.181799 1.306741 1.674932 1.494673 1.326884 1.979522 1.194285 1.744498 2.311047 1.697475 1.754183 2.011392 1.208335 1.220115 1.307726 1.174536 1.205645 1.228147 1.527840 1.530686 1.176625 1.665044 1.206482 1.256412 2.000326 1.882487 1.143627 1.244471 2.506490 2.179997 1.187400 1.807907 2.060225 2.522574 3.322196 2.224306 2.415621 1.851114 1.937111 2.413542 1.862259 2.494263 2.623043 2.862885 2.739719 3.221925 3.122784 2.682641 3.280608 2.600757 2.566082 3.152846 2.534808 2.768854 3.328453 3.059952 5.116946 57.419576 57.374916 57.398218 80.074372 80.073487 105.846423 3.020182291470D+02 PT228.100S Fri Nov 3 15:06:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.183125 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0.13403 0.14864 0.07452 0.01938 -0.05277 0.12722 -0.14680 -0.13495 0.56721 -0.26683 0.71580 0.43301 0.68826 -0.01360 0.09299 -0.01699 -0.20981 0.45421 -0.44361 0.00119 0.00662 -0.00920 -0.00062 -0.00316 0.00605 -0.00201 -0.00006 -0.00079 0.00117 0.00016 0.00016 0.00109 0.00020 0.00306 0.00897 -0.01957 0.02755 0.02700 0.07712 -0.08818 -0.00132 0.06982 0.06629 -0.08753 -0.01957 0.09250 0.04570 -0.00198 -0.02788 0.03769 0.03016 -0.53628 0.65997 -0.11388 0.90833 1.04702 0.43203 -0.74571 -0.33575 -0.15717 -0.54172 0.15611 -0.06917 0.68878 -0.11178 -0.32571 0.35782 0.09168 0.05195 -0.04927 0.40014 0.07310 0.20229 -0.23605 0.55747 -0.50814 0.73949 0.72762 0.10352 -0.72547 -0.48995 -0.82067 0.02011 0.75341 -0.81023 0.24779 -1.07769 -0.76022 -0.86148 0.03890 0.48312 -0.25136 0.11252 -0.27940 0.33110 0.06416 -0.03034 0.03469 -0.00415 -0.05450 0.03062 0.00202 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 C 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 13 H 1S 2S 14 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 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 C 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|13 H 1S|2S|14 H 1S|2S 1.13256 0.85915 0.97872 0.85900 1.34787 1.05131 0.96241 0.45230 0.23442 0.34191 1.15933 0.83117 0.83992 0.74095 1.06309 1.04152 0.96865 0.40724 0.29357 0.18425 1.15933 0.83117 0.83992 0.74095 1.06263 1.04176 0.96887 0.40666 0.29387 0.18454 1.17430 0.81427 0.73036 0.63129 0.81504 0.89580 0.93799 0.08372 0.14583 0.24084 1.17430 0.81427 0.73036 0.63129 0.81495 0.89593 0.93794 0.08367 0.14594 0.24077 1.17476 0.81385 0.80011 0.36082 0.93859 0.82461 0.65207 0.08848 0.05007 0.13731 0.50822 0.25684 0.50823 0.25670 0.50823 0.25672 0.50821 0.25681 0.50104 0.21930 0.50105 0.21934 0.50104 0.21931 0.50104 0.21933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.219655 -0.529691 -0.529694 -0.469436 -0.469435 0.159315 0.234943 0.235074 0.235041 0.234977 0.279667 0.279614 0.279651 0.279630 0.00000 2.10849462e-04 -2.96570795e-01 -1.17875153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -0.7538 -0.2996 0.8112 -46.2622 -37.5182 -33.1687 -0.0014 -0.0100 -2.4088 -7.2791 1.4648 5.8143 -0.0014 -0.0100 -2.4088 -0.0385 18.2465 -18.1522 0.0440 36.5614 2.4025 0.0088 5.5023 -8.7599 0.0195 -897.3881 -158.2428 -70.7185 -0.3013 -0.1789 -0.1974 -21.3762 -0.0286 -13.5958 -145.1022 -105.0752 -39.1378 -7.3252 -0.0086 -0.0353 0 -303.4371109 7.602E-9 1.359E-4 -5.4118526,1.0890512,4.3228014,-0.0010707,-0.0074319,-1.790908 C01 [X(C3H8N2O1)] 0.0002108 -0.2965708 -0.1178752 @ 0.000000347 -0.000379570 -0.000158851 -0.000059537 -0.000054644 -0.000025025 0.000059905 -0.000054255 -0.000024734 0.000105395 -0.000112965 -0.000047976 -0.000105824 -0.000113875 -0.000045842 -0.000000238 0.000629937 0.000251089 0.000000467 -0.000022007 0.000063934 -0.000001029 0.000033434 -0.000046999 0.000000750 0.000033411 -0.000048441 -0.000000096 -0.000020951 0.000062904 0.000021432 -0.000031759 0.000119918 0.000015744 0.000062390 -0.000109935 -0.000015229 0.000062868 -0.000109754 -0.000022086 -0.000032016 0.000119713 80.0449 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000198423 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 80.0449 0 1 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17256.inp" -scrdir="/scratch/" chk=000198423-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 000198423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000684 0.000148 0.009896 0.003348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.459716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 236.5392830468 76 176 76 24 24 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.862958 0.000000 2.862965 5.118280 0.000000 2.452019 1.465117 3.957813 0.000000 2.452022 3.957810 1.465118 2.641064 0.000000 1.259096 2.559255 2.559259 1.547576 1.547577 0.000000 3.162970 2.111482 4.226426 1.109555 2.854171 2.164903 0.000000 3.162612 2.111589 4.228493 1.109486 2.856216 2.165208 1.761885 0.000000 3.163099 4.228562 2.111588 2.855735 1.109476 2.165292 3.156890 2.622296 0.000000 3.162487 4.226354 2.111480 2.854656 1.109563 2.164823 2.618852 3.158690 1.761883 0.000000 2.875886 1.026252 5.319010 2.088284 4.291583 2.844623 2.989738 2.445892 4.465672 4.782983 0.000000 2.874812 1.026246 5.316255 2.087985 4.289339 2.843318 2.445911 2.989636 4.782996 4.460963 1.677632 0.000000 2.873581 5.315743 1.026247 4.289342 2.087964 2.842828 4.461813 4.782983 2.989646 2.446225 5.576428 5.315588 0.000000 2.877141 5.319531 1.026250 4.291593 2.088307 2.845127 4.783002 4.464831 2.445575 2.989723 5.322383 5.578130 1.677634 0.000000 C3H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:4,5,6,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s4;s5;s5;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;; 8.8786186 1.8951595 1.6215763 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= 6936 LenC2= 1350 LenP2D= 5154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.09D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.261315971498 -303.315795529775 -0.054479558277 -303.385738256584 -0.069942726809 -302.997840792700 0.387897463884 -303.398080772452 -0.400239979752 -303.436353116841 -0.038272344389 -303.437009161528 -0.000656044687 -303.437040703334 -0.000031541806 -303.437042729821 -0.000002026487 -303.437098260137 -0.000055530316 -303.437098183829 0.000000076309 -303.437098294462 -0.000000110634 -303.437098298075 -0.000000003612 -303.437098298483 -0.000000000408 -303.437098298492 -0.000000000009 -303.437098298494 -0.000000000002 -303.437098298 16 3.020182782839e+02 -1.182416926976e+03 3.404222673472e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 939524096 MDV= 935204950 LenX= 935204950 LenY= 935198733 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5197815. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.77D-15 2.22D-09 XBig12= 6.63D+01 5.91D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.77D-15 2.22D-09 XBig12= 3.92D+01 2.31D+00. 42 vectors produced by pass 2 Test12= 2.77D-15 2.22D-09 XBig12= 3.99D-02 4.82D-02. 42 vectors produced by pass 3 Test12= 2.77D-15 2.22D-09 XBig12= 3.98D-05 1.59D-03. 21 vectors produced by pass 4 Test12= 2.77D-15 2.22D-09 XBig12= 3.86D-09 1.09D-05. 4 vectors produced by pass 5 Test12= 2.77D-15 2.22D-09 XBig12= 2.48D-13 1.18D-07. 1 vectors produced by pass 6 Test12= 2.77D-15 2.22D-09 XBig12= 7.12D-17 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 194 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.899 0.000 50.381 -0.003 0.006 40.178 71.650 0.000 96.305 -0.005 0.009 64.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT162.200S Fri Nov 3 15:07:28 2017 -18.76682 -13.97986 -13.97985 -9.98824 -9.93963 -9.93961 -0.96091 -0.80834 -0.80821 -0.67128 -0.60622 -0.48843 -0.46601 -0.45191 -0.42429 -0.41287 -0.38385 -0.37901 -0.35082 -0.33708 -0.31248 -0.21878 -0.19893 -0.17393 -0.06967 0.04554 0.07212 0.08700 0.12070 0.13803 0.14039 0.14844 0.15803 0.17403 0.19996 0.20901 0.23048 0.23433 0.26034 0.28001 0.31405 0.36654 0.36813 0.38877 0.40045 0.43865 0.49878 0.50590 0.52031 0.56584 0.59289 0.59704 0.64306 0.65364 0.75395 0.78369 0.85286 0.87559 0.94439 0.94593 0.96152 0.96365 0.98071 1.02395 1.07711 1.09754 1.22438 1.38144 1.43139 1.60461 22.38926 22.58445 22.59815 31.44497 31.46692 41.50970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.219666 -0.529724 -0.529726 -0.469379 -0.469380 0.159322 0.234931 0.235069 0.235035 0.234965 0.279666 0.279610 0.279648 0.279629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.219666 0.029553 0.029551 0.000620 0.000620 0.159322 0.00000 9.42201147e-06 -3.19137496e-01 -2.04306180e-03 5.48994115e+01 -3.85604714e-05 5.03809300e+01 -2.99898996e-03 6.15208725e-03 4.01778218e+01 -54.5973 -4.7912 -0.0006 0.0001 0.0002 7.1299 15.1436 53.4523 136.1091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.5585 53.1747 136.0914 178.6313 187.4564 288.4714 387.8112 446.9588 630.2861 707.2576 726.7905 752.7898 846.5131 915.5204 998.1525 1079.5469 1142.5157 1144.0332 1178.3281 1309.6968 1319.0961 1322.5844 1338.7146 1419.8027 1430.5790 1635.5796 1660.3217 1661.4709 2963.5499 2974.0289 3013.0128 3024.1516 3449.8638 3450.3986 3565.4720 3565.5744 1.3478 2.2075 1.3653 1.2478 3.7122 4.3281 3.9743 1.8347 2.3364 1.4781 2.2552 1.3102 5.8009 1.4675 5.0905 1.0521 3.0052 3.7558 1.4476 1.3041 1.4784 1.2313 1.1836 1.0972 1.0990 8.3583 1.0818 1.0880 1.0600 1.0613 1.0992 1.0998 1.0460 1.0459 1.0955 1.0954 0.0024 0.0037 0.0149 0.0235 0.0769 0.2122 0.3522 0.2160 0.5469 0.4356 0.7019 0.4374 2.4492 0.7247 2.9881 0.7224 2.3112 2.8962 1.1842 1.3179 1.5157 1.2690 1.2497 1.3031 1.3252 13.1738 1.7571 1.7696 5.4851 5.5308 5.8795 5.9263 7.3345 7.3367 8.2051 8.2054 0.0000 23.0571 119.7275 0.0005 0.5772 56.2977 0.8675 11.0879 122.3361 16.0804 439.3489 0.0026 10.3464 3.3732 27.1711 0.0000 1.0937 10.8112 0.6133 25.3114 5.2898 0.0003 1.7183 0.0806 38.8979 69.4649 3.1570 74.4258 16.3696 40.5728 0.0006 32.9418 2.8459 0.1454 0.0154 4.1028 8 7 7 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 -0.18 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