Gaussian 09 GINC-KIMIK2079 CBGUSER 000273066 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.09929999999991 0 1 AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20773.inp" -scrdir="/scratch/" chk=000273066.chk nprocshared=4 mem=3GB #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 000273066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 12 12 13 11 14 21 14 15 11 15 16 9 12 10 13 15 19 20 10 11 14 13 17 18 1.2002 1.3563 1.004 1.2115 1.208 1.4135 1.4492 1.0324 1.3588 1.3516 1.3606 1.3508 1.4037 1.0084 1.0127 1.4126 1.5255 1.4988 1.4199 1.0992 1.0985 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 14 11 11 15 9 10 15 15 19 6 6 10 7 7 9 1 1 5 6 6 13 7 7 12 2 2 3 4 4 5 2 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 15 16 16 12 13 19 20 20 10 11 11 9 14 14 5 9 9 13 17 17 12 18 18 3 10 10 5 8 8 112.5588 123.974 118.6441 117.3737 117.6568 117.2753 122.3259 117.2219 115.4207 120.8213 115.2706 123.8778 121.668 116.116 122.1571 125.4514 123.0568 111.3926 121.3563 116.7499 121.8937 121.2089 116.8645 121.9259 122.1872 111.4638 126.3241 123.9883 123.0323 112.8419 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 21 21 15 15 16 16 11 11 16 16 12 12 9 9 13 13 10 10 19 19 20 20 6 6 11 11 6 6 10 10 7 7 9 9 6 6 17 17 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 11 11 11 11 15 15 15 15 9 9 12 12 10 10 13 13 15 15 15 15 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 3 10 1 9 1 9 4 8 4 8 10 11 13 17 9 14 12 18 4 5 4 5 7 14 7 14 1 5 1 5 2 3 2 3 7 18 7 18 -2.6976 179.0114 -11.0627 172.4799 167.8646 -8.5929 -28.8175 155.3403 152.2427 -23.5995 1.1247 -176.9517 -0.2575 179.8639 0.125 -177.1401 0.7493 -179.5526 163.1338 -20.9782 9.3951 -174.717 -1.103 175.9962 176.8018 -6.099 66.0956 -117.3474 -111.9147 64.6423 -66.0834 115.7119 116.6661 -61.5386 -0.7129 179.6044 179.1595 -0.5232 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|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 99 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4788 LenP2D= 16487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.02D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00706 0.00911 0.01149 0.01297 0.01603 0.01633 0.01737 0.01945 0.02096 0.02270 0.02294 0.02490 0.03144 0.04341 0.05209 0.05299 0.06242 0.14743 0.15227 0.15934 0.15987 0.16005 0.16269 0.19738 0.20128 0.22172 0.22922 0.23303 0.24935 0.25045 0.25125 0.25312 0.25464 0.27318 0.29163 0.32570 0.33779 0.33857 0.37493 0.37942 0.41904 0.42337 0.43436 0.45371 0.45693 0.46315 0.47147 0.49090 0.49813 0.53644 0.54102 0.54650 0.81797 0.90197 1.00676 1.02731 RFO step: Lambda=-5.53517909D-08. 1 2 3 0.00125392 0.00000108 0.00000000 0.00000048 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.37108 2.59971 1.88369 2.39135 2.36764 2.62881 2.71288 1.95360 2.59124 2.55898 2.59600 2.55853 2.63192 1.92604 1.92274 2.71490 2.91250 2.83149 2.68721 2.06822 2.06757 1.91121 2.20886 2.01258 2.05538 2.07585 2.05999 2.15262 2.04176 2.08332 2.07708 1.95181 2.24085 2.10976 2.01157 2.16093 2.21324 2.05643 2.01346 2.11099 2.04227 2.12984 2.10623 2.04367 2.13306 2.12392 1.98180 2.17734 2.18437 2.16028 1.93818 -0.03063 3.09457 -0.08097 3.04911 2.93601 -0.21710 -0.31409 2.85550 2.95482 -0.15877 0.09213 -2.88861 0.10368 -3.05196 0.12706 -2.97005 0.07105 -3.09293 3.00062 -0.16851 -0.02770 3.08636 -0.21401 2.87916 2.73675 -0.45327 0.79141 -2.33975 -2.17051 0.98151 -0.51385 2.61077 2.67369 -0.48488 -0.19352 2.97163 2.96283 -0.15520 0.00000 0.00002 0.00000 0.00003 -0.00005 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00006 0.00015 0.00014 0.00008 0.00007 -0.00020 -0.00014 -0.00013 -0.00007 0.00010 0.00024 0.00013 0.00011 0.00010 0.00006 0.00012 0.00009 0.00009 0.00003 0.00009 0.00003 -0.00022 -0.00017 -0.00038 -0.00033 -0.00025 -0.00023 -0.00009 -0.00007 0.00023 0.00031 0.00019 0.00027 -0.00024 -0.00021 -0.00023 -0.00020 0.00003 0.00006 0.00000 0.00003 -0.00006 -0.00010 0.00012 -0.00005 -0.00007 -0.00002 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00007 0.00011 -0.00006 0.00007 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00020 0.00017 -0.00006 0.00004 0.00001 -0.00011 0.00011 0.00002 -0.00014 0.00013 -0.00001 0.00001 0.00007 -0.00007 -0.00016 0.00007 0.00011 -0.00009 0.00001 0.00007 -0.00007 0.00006 0.00000 -0.00003 0.00006 -0.00002 0.00018 -0.00001 0.00054 0.00052 0.00077 0.00076 -0.00006 -0.00042 -0.00030 -0.00066 0.00060 0.00048 -0.00008 0.00079 0.00030 0.00081 0.00023 -0.00013 -0.00063 -0.00028 -0.00042 -0.00007 -0.00071 -0.00127 -0.00057 -0.00113 0.00013 0.00014 0.00001 0.00002 0.00103 0.00084 0.00157 0.00138 -0.00034 0.00004 -0.00126 -0.00088 0.00002 0.00006 0.00000 0.00001 -0.00009 -0.00011 0.00015 -0.00005 -0.00013 -0.00003 -0.00008 -0.00001 0.00003 0.00000 0.00002 0.00012 0.00010 -0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00006 0.00026 0.00022 -0.00004 0.00003 -0.00001 -0.00014 0.00012 0.00002 -0.00020 0.00016 0.00003 0.00000 0.00007 -0.00008 -0.00021 0.00008 0.00014 -0.00012 0.00001 0.00010 -0.00006 0.00004 0.00001 0.00000 0.00005 -0.00004 0.00016 0.00006 0.00069 0.00066 0.00085 0.00083 -0.00026 -0.00056 -0.00044 -0.00073 0.00070 0.00072 0.00004 0.00090 0.00040 0.00088 0.00035 -0.00004 -0.00054 -0.00025 -0.00033 -0.00004 -0.00093 -0.00145 -0.00095 -0.00146 -0.00012 -0.00009 -0.00008 -0.00005 0.00126 0.00115 0.00176 0.00165 -0.00059 -0.00018 -0.00149 -0.00108 2.37110 2.59977 1.88369 2.39136 2.36755 2.62870 2.71303 1.95355 2.59111 2.55895 2.59593 2.55852 2.63194 1.92604 1.92275 2.71502 2.91259 2.83144 2.68728 2.06820 2.06756 1.91122 2.20891 2.01260 2.05532 2.07611 2.06020 2.15258 2.04180 2.08330 2.07694 1.95193 2.24087 2.10955 2.01173 2.16096 2.21324 2.05650 2.01339 2.11078 2.04234 2.12998 2.10611 2.04368 2.13316 2.12386 1.98184 2.17736 2.18437 2.16033 1.93814 -0.03047 3.09463 -0.08028 3.04977 2.93687 -0.21627 -0.31435 2.85495 2.95439 -0.15950 0.09283 -2.88789 0.10372 -3.05106 0.12746 -2.96918 0.07141 -3.09296 3.00008 -0.16876 -0.02803 3.08632 -0.21494 2.87772 2.73580 -0.45473 0.79130 -2.33984 -2.17059 0.98146 -0.51259 2.61192 2.67545 -0.48323 -0.19411 2.97146 2.96134 -0.15628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000019 0.004717 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 12 12 13 11 14 21 14 15 11 15 16 9 12 10 13 15 19 20 10 11 14 13 17 18 1.2547 1.3757 0.9968 1.2655 1.2529 1.3911 1.4356 1.0338 1.3712 1.3542 1.3737 1.3539 1.3928 1.0192 1.0175 1.4367 1.5412 1.4984 1.422 1.0945 1.0941 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 14 11 11 15 9 10 15 15 19 6 6 10 7 7 9 1 1 5 6 6 13 7 7 12 2 2 3 4 4 5 2 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 15 16 16 12 13 19 20 20 10 11 11 9 14 14 5 9 9 13 17 17 12 18 18 3 10 10 5 8 8 109.5041 126.5582 115.3122 117.7644 118.9376 118.0285 123.336 116.9845 119.3654 119.008 111.8303 128.3915 120.8801 115.2546 123.8123 126.8092 117.8248 115.363 120.9509 117.0132 122.0308 120.6781 117.0935 122.2154 121.6914 113.5487 124.7526 125.1553 123.7747 111.0493 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 21 21 15 15 16 16 11 11 16 16 12 12 9 9 13 13 10 10 19 19 20 20 6 6 11 11 6 6 10 10 7 7 9 9 6 6 17 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 14 14 11 11 11 11 15 15 15 15 9 9 12 12 10 10 13 13 15 15 15 15 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 3 10 1 9 1 9 4 8 4 8 10 11 13 17 9 14 12 18 4 5 4 5 7 14 7 14 1 5 1 5 2 3 2 3 7 18 7 -1.7548 177.306 -4.6391 174.7011 168.2211 -12.4387 -17.9959 163.6083 169.299 -9.0969 5.2788 -165.5051 5.9402 -174.8646 7.28 -170.1714 4.0712 -177.2118 171.9228 -9.655 -1.587 176.8352 -12.2617 164.964 156.804 -25.9704 45.3447 -134.0579 -124.361 56.2364 -29.4414 149.5858 153.1912 -27.7816 -11.0879 170.262 169.7578 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.482385 0.000000 4.254908 2.248967 0.000000 2.953063 6.240689 4.978972 0.000000 2.325183 4.251180 2.870429 2.348737 0.000000 3.023075 4.614964 4.448993 5.052518 3.405637 0.000000 4.658969 2.926496 3.377265 6.648695 4.405744 2.823182 0.000000 4.213818 5.654815 3.844579 2.297435 2.376927 5.758358 6.453051 0.000000 2.401058 3.453144 3.175062 4.403237 2.428635 1.358797 2.421680 4.773608 0.000000 3.474842 2.360893 2.421839 5.359669 3.128257 2.410114 1.360555 5.196521 1.412596 0.000000 1.200200 3.934084 3.320904 2.968738 1.413513 2.437887 3.838952 3.681606 1.525510 2.593265 0.000000 4.288244 4.896760 5.001024 6.371264 4.566675 1.351618 2.414214 6.885177 2.319091 2.710094 3.686558 0.000000 4.970117 4.191279 4.562271 7.071795 4.980685 2.416649 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AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395147 0.000000 4.461909 2.307175 0.000000 2.979124 6.720118 4.944023 0.000000 2.366660 4.515553 2.727788 2.387889 0.000000 2.796208 4.817180 4.358717 5.191792 3.525951 0.000000 4.627300 2.709886 3.567252 6.806746 4.583162 2.818218 0.000000 4.311200 5.776531 3.689296 2.334455 2.331730 5.840603 6.617235 0.000000 2.398955 3.716247 3.070052 4.499239 2.479383 1.371224 2.444801 4.771909 0.000000 3.608976 2.405149 2.451148 5.498957 3.232881 2.419683 1.373745 5.249033 1.436661 0.000000 1.254720 4.468866 3.293534 3.005746 1.391107 2.413997 3.882079 3.656088 1.541227 2.681339 0.000000 4.032988 4.947424 5.006338 6.534567 4.744482 1.354155 2.412429 7.044992 2.347529 2.726376 3.673163 0.000000 4.774018 4.060947 4.706981 7.237834 5.187554 2.415897 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6.754213 7.629203 1.017468 5.735944 6.259072 4.530272 7.993020 8.393120 5.696917 2.064217 3.466024 8.806819 9.468843 1.758154 0.000000 6.023477 0.996808 2.377470 6.969202 4.855076 5.673533 3.673063 5.723570 4.492620 3.266638 5.056244 5.883904 5.026970 1.949842 5.852886 4.116215 6.952676 5.608070 4.952927 6.606446 0.000000 0.9469876 0.4323587 0.3143414 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= 158 158 159 160 160 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4761 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.944542807360 -788.845156911969 0.099385895391 -787.472184878853 1.372972033116 -788.819903827386 -1.347718948533 -789.260361498229 -0.440457670843 -789.271413445445 -0.011051947217 -789.290787855656 -0.019374410211 -789.292135881344 -0.001348025688 -789.292245010496 -0.000109129151 -789.292307900330 -0.000062889834 -789.292333227339 -0.000025327009 -789.292361294998 -0.000028067658 -789.292375931857 -0.000014636859 -789.292379386831 -0.000003454975 -789.292415099861 -0.000035713030 -789.292415179984 -0.000000080123 -789.292415213636 -0.000000033652 -789.292415274045 -0.000000060409 -789.292415283731 -0.000000009685 -789.292415284266 -0.000000000536 -789.292415284304 -0.000000000038 -789.292415284317 -0.000000000013 -789.292415284 22 7.866214235220e+02 -3.782344521238e+03 1.239494554680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23333144e+00 -1.22782481e+00 1.74840772e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021209113 0.007179042 -0.075294493 0.013860585 -0.020577615 -0.015556157 -0.049084441 -0.004982741 0.049221250 -0.035234556 0.033189121 -0.045454644 -0.004101988 0.000728936 0.006037703 -0.002487804 0.007230976 -0.005691192 0.005608889 -0.007980435 0.002096402 0.006865344 -0.000269904 -0.005715670 -0.006996023 0.002618285 0.002166170 0.001015736 -0.000294044 0.001582169 0.017124593 -0.012362662 0.076579523 0.008458138 0.003493059 0.000932758 0.005583987 0.007656353 -0.000924992 0.032718091 0.009564030 -0.032570888 0.028268905 -0.029095796 0.044251140 -0.001714949 -0.000299869 -0.006575913 -0.000691152 -0.002827263 0.001051598 -0.002716901 0.000113566 -0.000504881 0.009940862 -0.005849904 0.005238819 -0.006703883 0.005050584 -0.001148536 0.001495680 0.007716283 0.000279834 0.076579523 0.021584973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.308314272498 -789.308335808825 -0.000021536328 -789.308333983844 0.000001824981 -789.308336145380 -0.000002161536 -789.308336162655 -0.000000017275 -789.308336186496 -0.000000023841 -789.308336187871 -0.000000001375 -789.308336187972 -0.000000000101 -789.308336188023 -0.000000000051 -789.308336188051 -0.000000000028 -789.308336188 10 7.859874938138e+02 -3.759941543469e+03 1.228750655525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852079 -18.814604 -18.760375 -18.741283 -14.058158 -14.053481 -14.047561 -14.030828 -10.087471 -10.044132 -10.031699 -10.006359 -10.001897 -9.984611 -9.983632 -1.065304 -0.984458 -0.979790 -0.961684 -0.943962 -0.875028 -0.869331 -0.829206 -0.765724 -0.681739 -0.654736 -0.612376 -0.604630 -0.535550 -0.532975 -0.522784 -0.511693 -0.500669 -0.467621 -0.461645 -0.449837 -0.441816 -0.423911 -0.404043 -0.393723 -0.374709 -0.372665 -0.358644 -0.352122 -0.330031 -0.318256 -0.295506 -0.283743 -0.275105 -0.250323 -0.243440 -0.237271 -0.227961 -0.208712 -0.141130 -0.121947 -0.065593 -0.053186 0.006234 0.009304 0.030263 0.043494 0.088063 0.097984 0.107410 0.111518 0.118654 0.128413 0.134900 0.156462 0.162216 0.177111 0.194138 0.219307 0.227003 0.231346 0.243713 0.254431 0.258136 0.258778 0.283485 0.287959 0.310897 0.315787 0.320548 0.328639 0.329608 0.334074 0.348432 0.366253 0.381324 0.384210 0.392095 0.408328 0.422163 0.429510 0.441969 0.447391 0.464169 0.481146 0.494123 0.494847 0.509314 0.525741 0.532998 0.538162 0.561066 0.579472 0.584196 0.604264 0.630302 0.647798 0.667500 0.681267 0.704025 0.727842 0.734866 0.755116 0.776859 0.784891 0.795425 0.799323 0.816775 0.829573 0.857358 0.880581 0.910251 0.934497 0.956360 0.967202 0.975704 0.983576 1.015722 1.058418 1.074904 1.102183 1.121905 1.152767 1.257062 1.292690 1.304386 1.370547 1.495725 1.556905 1.646323 1.656870 1.700348 22.247003 22.346001 22.375449 22.477817 22.524052 22.566560 22.628648 31.422668 31.440004 31.469162 31.513127 41.413343 41.492650 41.527959 41.542305 29.115531 29.116976 29.116779 29.117417 22.045612 22.045317 22.043488 22.046373 15.956836 15.960870 15.956758 15.954319 15.954400 15.955143 15.954858 2.506018 2.468000 2.730435 2.502035 1.929402 2.143076 2.248355 2.084872 1.762229 1.811360 1.753225 1.836127 1.898386 1.767062 1.457002 1.722011 1.548879 1.560172 1.558980 2.162210 1.481934 1.667734 1.506036 1.437723 1.621106 2.333760 2.303951 2.418807 1.675030 1.608300 2.401335 1.866606 1.906693 2.076466 2.049126 2.163492 1.989503 2.223064 2.472567 1.985066 1.877970 2.169354 2.101490 1.736241 2.267154 2.184543 1.505218 1.672139 1.803627 1.992028 1.601515 1.798026 1.812595 2.534945 2.333760 1.390557 1.651624 1.627899 1.641305 1.636272 1.756039 1.439707 1.763679 1.498933 1.817863 1.339610 1.898228 1.653466 1.688984 2.004680 2.189780 1.649141 2.063984 1.866220 1.763728 2.024824 2.422540 2.534146 2.123352 3.037411 2.525700 2.047602 2.207796 2.502839 2.784059 2.688342 2.395216 2.646252 2.544404 2.274543 2.420233 2.582637 2.744981 2.366958 2.104841 2.271232 2.250631 2.168758 2.445587 2.573928 2.641621 2.411600 2.552594 2.903176 2.703032 2.679753 2.642970 2.566550 2.718650 2.689085 2.588610 2.939515 2.799500 2.884725 2.865397 2.762654 3.090709 2.882220 2.668231 2.976956 2.693335 2.630688 2.703480 3.512864 3.169820 3.690055 3.818887 4.090107 4.720311 5.078912 5.156551 5.182216 57.417995 57.406770 57.399304 57.399151 57.389031 57.391712 57.391135 80.073484 80.072001 80.075981 80.066743 105.854487 105.842792 105.846583 105.844682 7.859874938138D+02 PT2127.400S 2018-03-13T18:54:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C H H H H H H -0.123491 -0.366640 -0.226948 -0.179324 -0.460597 0.043020 0.036887 -0.632857 -0.052953 0.015998 0.198228 -0.274943 -0.270636 0.121874 0.262034 0.346204 0.255273 0.254013 0.321149 0.339845 0.393864 0.00000 -14.05348 -14.04756 -14.03083 -10.08747 -10.04413 -10.03170 -10.00636 -10.00190 -9.98461 -9.98363 -1.06530 -0.98446 -0.97979 -0.96168 -0.94396 -0.87503 -0.86933 -0.82921 -0.76572 -0.68174 -0.65474 -0.61238 -0.60463 -0.53555 -0.53297 -0.52278 -0.51169 -0.50067 -0.46762 -0.46164 -0.44984 -0.44182 -0.42391 -0.40404 -0.39372 -0.37471 -0.37267 -0.35864 -0.35212 -0.33003 -0.31826 -0.29551 -0.28374 -0.27510 -0.25032 -0.24344 -0.23727 -0.22796 -0.20871 -0.14113 -0.12195 -0.06559 -0.05319 0.00623 0.00930 0.03026 0.04349 0.08806 0.09798 0.10741 0.11152 0.11865 0.12841 0.13490 0.15646 0.16222 0.17711 0.19414 0.21931 0.22700 0.23135 0.24371 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13258 0.85907 0.98540 0.85787 1.29852 1.02558 1.03221 0.40627 0.32240 0.23615 1.13238 0.85933 0.96011 0.88856 1.21373 0.99650 1.23267 0.41709 0.19913 0.45814 1.13249 0.85922 0.96780 0.87285 1.04796 1.29752 1.04132 0.26453 0.46527 0.34584 1.13254 0.85916 0.97948 0.84582 1.21432 1.09552 1.06584 0.36212 0.33048 0.33237 1.15918 0.83108 0.82980 0.72760 0.96721 1.10331 1.05074 0.12886 0.38857 0.25005 1.15984 0.83019 0.89867 0.76509 1.01532 1.07929 0.80532 0.00068 0.14829 0.26228 1.15984 0.83020 0.89832 0.76465 0.99249 1.09891 0.80700 0.00621 0.16195 0.25027 1.15910 0.83136 0.82304 0.72504 0.99111 1.04397 1.11230 0.23628 0.31053 0.41339 1.17445 0.81388 0.76961 0.45674 0.92041 0.85676 0.76902 -0.01726 0.06353 0.23465 1.17434 0.81402 0.76416 0.41095 0.87147 0.89049 0.82548 -0.01100 0.04319 0.21248 1.17450 0.81405 0.78920 0.26580 0.88267 0.77849 0.83383 0.07140 0.12863 0.05883 1.17445 0.81419 0.78017 0.47044 0.87245 0.97337 0.73373 0.07463 0.16445 0.20239 1.17443 0.81421 0.77763 0.47065 0.96739 0.86909 0.74881 0.15061 0.08789 0.20269 1.17463 0.81387 0.80810 0.25184 0.80640 0.86967 0.76231 0.09225 0.10619 0.14520 1.17452 0.81446 0.79581 0.12425 0.83880 0.82660 0.81420 0.13847 0.08755 0.10363 0.47342 0.16242 0.51143 0.22933 0.51156 0.22997 0.49005 0.18353 0.48713 0.16515 0.47004 0.13532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C H H H H H H -0.156053 -0.357640 -0.294807 -0.217654 -0.436408 0.035046 0.030163 -0.646135 -0.041786 0.004429 0.202615 -0.260265 -0.263398 0.169544 0.281706 0.364157 0.259240 0.258471 0.326417 0.347722 0.394636 0.00000 1.53113507e+00 -1.79139308e+00 1.74750643e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8918 -4.5533 4.4417 7.4570 -80.8569 -78.8119 -88.4591 21.8964 -11.6387 0.6360 1.8524 3.8974 -5.7498 21.8964 -11.6387 0.6360 36.4722 -100.1737 -37.1495 34.7440 -27.9907 24.0191 3.0441 -29.6644 7.6162 -6.5357 -2558.4080 -873.7920 -363.6773 328.1634 -171.4886 -12.5544 124.7106 28.2555 178.2987 -608.8613 -514.4608 -238.6209 28.7258 7.1483 1.9052 0 -789.3083362 5.455E-9 2.492E-5 1.3772363,2.8976078,-4.2748441,16.2794144,-8.6530767,0.4728822 C01 [X(C7H6N4O4)] 1.5311351 -1.7913931 1.7475064 @ -0.000011979 0.000008209 0.000006774 0.000008407 -0.000013503 0.000004980 -0.000031250 0.000006055 0.000007497 0.000038928 -0.000043232 0.000009648 0.000088473 -0.000017876 -0.000009866 0.000009404 -0.000012871 0.000026061 -0.000031673 -0.000000508 -0.000001517 0.000004499 -0.000007073 -0.000005154 0.000030029 -0.000029929 0.000028319 0.000013766 -0.000006265 -0.000011744 -0.000055373 -0.000011984 -0.000018182 0.000005986 0.000042065 -0.000044409 0.000018946 -0.000002508 -0.000004884 0.000007805 0.000033533 -0.000019698 -0.000086248 0.000044041 0.000016849 -0.000009304 0.000024778 -0.000004699 -0.000005223 -0.000001768 0.000024642 -0.000000507 0.000003241 0.000010197 0.000004066 -0.000009258 -0.000013278 -0.000003548 -0.000003189 0.000003795 0.000004799 -0.000001959 -0.000005331 204.09929999999991 AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000273066 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09929999999991 0 1 AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25020.inp" -scrdir="/scratch/" chk=000273066-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 000273066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000035 0.011721 0.003099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.635712e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.8950653450 162 384 162 54 54 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395148 0.000000 4.461908 2.307176 0.000000 2.979124 6.720118 4.944022 0.000000 2.366661 4.515554 2.727787 2.387888 0.000000 2.796207 4.817181 4.358716 5.191791 3.525951 0.000000 4.627299 2.709886 3.567252 6.806745 4.583162 2.818217 0.000000 4.311200 5.776531 3.689295 2.334456 2.331729 5.840603 6.617234 0.000000 2.398955 3.716247 3.070052 4.499239 2.479384 1.371223 2.444800 4.771909 0.000000 3.608976 2.405150 2.451148 5.498957 3.232881 2.419683 1.373745 5.249033 1.436661 0.000000 1.254720 4.468867 3.293534 3.005745 1.391108 2.413997 3.882079 3.656088 1.541228 2.681339 0.000000 4.032988 4.947424 5.006338 6.534567 4.744483 1.354155 2.412429 7.044992 2.347528 2.726376 3.673164 0.000000 4.774017 4.060947 4.706981 7.237833 5.187554 2.415896 1.353917 7.397048 2.751902 2.338433 4.248729 1.422009 0.000000 4.338740 1.375705 1.265451 5.550160 3.245376 3.806340 2.426648 4.704508 2.589372 1.498360 3.274531 4.207103 3.670794 0.000000 3.002917 5.670521 3.757523 1.252901 1.435596 4.788895 6.002311 1.392750 3.861939 4.644529 2.524912 6.073924 6.598992 4.488007 0.000000 3.225249 3.867746 1.823218 3.269533 1.033800 3.727192 4.226411 2.453988 2.547057 2.879575 2.057587 4.776277 5.004223 2.568880 2.124239 0.000000 4.694541 6.014069 6.046017 7.198157 5.598161 2.092333 3.405415 7.891876 3.323463 3.814974 4.499161 1.094454 2.206991 5.286312 6.857061 5.698484 0.000000 5.782081 4.655757 5.618786 8.320264 6.275626 3.409393 2.092723 8.468324 3.842075 3.319266 5.325029 2.208625 1.094109 4.516308 7.688212 6.063734 2.589744 0.000000 4.730997 5.122873 3.000628 3.253452 2.522726 5.903750 6.256865 1.019216 4.722993 4.925780 3.873800 6.995030 7.168609 4.139309 2.130430 2.222769 7.908121 8.204766 0.000000 5.030158 6.721828 4.658396 2.554648 3.264993 6.754212 7.629202 1.017468 5.735944 6.259072 4.530272 7.993020 8.393119 5.696917 2.064216 3.466024 8.806819 9.468843 1.758154 0.000000 6.023478 0.996808 2.377471 6.969203 4.855076 5.673533 3.673064 5.723570 4.492620 3.266639 5.056245 5.883904 5.026971 1.949842 5.852886 4.116216 6.952676 5.608070 4.952927 6.606446 0.000000 C7H6N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:12,13,9,10,11,14,15,8,6,7,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,14.1,15.1/rA:21O1OO1O1NN2N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s7s9;s1s5s9;s6;s7s12;s2s3s10;s4s5s8;s5;s12;s13;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9469875 0.4323587 0.3143414 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= 5253 NPrTT= 27828 LenC2= 4761 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.945085646578 -788.796623969018 0.148461677560 -787.253778188227 1.542845780791 -788.730482958955 -1.476704770728 -789.252240756300 -0.521757797345 -789.260875210395 -0.008634454095 -789.305342505239 -0.044467294844 -789.307899408054 -0.002556902815 -789.308127420481 -0.000228012427 -789.308259393632 -0.000131973152 -789.308275644701 -0.000016251069 -789.308289520117 -0.000013875416 -789.308302575322 -0.000013055205 -789.308314418440 -0.000011843118 -789.308315650616 -0.000001232176 -789.308353329268 -0.000037678652 -789.308353420025 -0.000000090757 -789.308353425736 -0.000000005711 -789.308353486450 -0.000000060714 -789.308353497425 -0.000000010975 -789.308353497691 -0.000000000266 -789.308353497760 -0.000000000068 -789.308353497753 0.000000000007 -789.308353497784 -0.000000000031 -789.308353498 24 7.859873843347e+02 -3.759941241868e+03 1.228750438690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337984. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.84D-15 1.52D-09 XBig12= 3.55D+02 8.34D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 1.58D+02 2.57D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 7.71D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 8.51D-04 2.03D-03. 58 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 3.50D-07 4.21D-05. 16 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 4.92D-11 6.40D-07. 3 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 1.15D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.740 -11.145 134.198 0.804 -1.032 60.279 303.176 -4.085 302.837 7.111 -18.802 117.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT845.900S 2018-03-13T18:58:20.000+01:00 -18.85208 -18.81461 -18.76038 -18.74128 -14.05816 -14.05349 -14.04756 -14.03083 -10.08748 -10.04413 -10.03170 -10.00637 -10.00190 -9.98462 -9.98364 -1.06531 -0.98446 -0.97979 -0.96168 -0.94396 -0.87503 -0.86933 -0.82921 -0.76573 -0.68174 -0.65474 -0.61238 -0.60463 -0.53555 -0.53297 -0.52279 -0.51169 -0.50067 -0.46762 -0.46165 -0.44984 -0.44182 -0.42391 -0.40404 -0.39373 -0.37471 -0.37267 -0.35864 -0.35212 -0.33003 -0.31826 -0.29551 -0.28375 -0.27511 -0.25032 -0.24344 -0.23727 -0.22796 -0.20871 -0.14114 -0.12195 -0.06560 -0.05319 0.00624 0.00931 0.03026 0.04349 0.08806 0.09797 0.10740 0.11151 0.11865 0.12841 0.13490 0.15646 0.16222 0.17709 0.19408 0.21928 0.22696 0.23134 0.24369 0.25438 0.25808 0.25875 0.28344 0.28794 0.31087 0.31577 0.32055 0.32862 0.32958 0.33407 0.34843 0.36623 0.38136 0.38420 0.39206 0.40831 0.42215 0.42950 0.44199 0.44739 0.46417 0.48113 0.49414 0.49484 0.50932 0.52575 0.53299 0.53815 0.56108 0.57946 0.58420 0.60424 0.63025 0.64780 0.66749 0.68127 0.70403 0.72785 0.73487 0.75511 0.77685 0.78489 0.79542 0.79932 0.81678 0.82957 0.85734 0.88057 0.91025 0.93450 0.95637 0.96718 0.97571 0.98358 1.01568 1.05840 1.07483 1.10218 1.12188 1.15276 1.25703 1.29267 1.30437 1.37048 1.49575 1.55690 1.64632 1.65686 1.70034 22.24699 22.34600 22.37545 22.47781 22.52404 22.56656 22.62864 31.42267 31.44000 31.46916 31.51312 41.41334 41.49265 41.52796 41.54231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C H H H H H H -0.156031 -0.357620 -0.294784 -0.217651 -0.436355 0.035072 0.030203 -0.646117 -0.041763 0.004437 0.202499 -0.260244 -0.263466 0.169492 0.281680 0.364169 0.259235 0.258476 0.326415 0.347728 0.394625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N N C C C C C C C -0.156031 0.037006 -0.294784 -0.217651 -0.072186 0.035072 0.030203 0.028026 -0.041763 0.004437 0.202499 -0.001009 -0.004990 0.169492 0.281680 0.00000 1.42854661e+00 2.37689683e+00 -9.57510597e-01 1.64740209e+02 -1.11446219e+01 1.34198374e+02 8.03913031e-01 -1.03154876e+00 6.02789130e+01 -0.0007 -0.0004 -0.0002 1.1383 5.1426 7.2029 31.9797 38.5006 54.7079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9757 38.4927 54.7063 78.8936 104.1605 126.0772 199.0733 221.2548 225.3093 262.0920 344.0450 381.5231 397.5316 413.7874 450.7570 485.4690 543.6305 547.8687 572.5825 593.2328 618.4102 644.6049 688.7539 713.7188 725.4394 787.3717 792.9424 822.3609 866.9405 884.5290 895.8842 953.0127 1005.2363 1045.2852 1065.7607 1087.3266 1162.7934 1188.6161 1244.3269 1266.5549 1303.1196 1326.6131 1385.6184 1395.9255 1464.3320 1513.3461 1514.3750 1587.2668 1616.9800 1646.9773 1700.5719 3147.5948 3170.2093 3322.3513 3505.6537 3527.4176 3686.5408 7.8075 7.7513 5.3082 8.0101 7.3839 6.7216 6.4674 7.7857 10.9870 6.7558 6.9481 7.9492 5.2607 3.4456 1.2713 8.1198 4.3052 1.2185 4.5164 5.1478 1.4094 4.5257 7.6352 4.1228 5.1194 2.2815 2.5352 8.4334 1.3878 5.0694 4.0657 1.5711 6.8573 3.1981 2.0310 2.7626 2.5912 2.9385 4.9041 3.2599 3.7498 2.4661 3.4022 2.1002 4.0958 7.9239 2.1884 8.6333 1.2621 3.1157 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