Gaussian 09 GINC-KIMIK2022 CBGUSER 000231879 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 134.07240000000002 0 1 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5695.inp" -scrdir="/scratch/" chk=000231879.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 000231879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 6 9 15 9 10 19 10 20 21 7 11 12 8 13 14 16 17 18 1.2095 1.211 1.4886 1.4114 1.0191 1.4476 1.4328 1.0209 1.4135 1.0077 1.0149 1.537 1.1168 1.1126 1.5247 1.1068 1.1108 1.0974 1.0958 1.0972 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 A31 A32 A33 6 6 9 9 9 10 10 10 20 3 3 3 7 7 11 6 6 6 8 8 13 7 7 7 16 16 17 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 15 15 10 19 19 20 21 21 7 11 12 11 12 12 8 13 14 13 14 14 16 17 18 17 18 18 3 4 4 4 5 5 117.5982 114.7625 118.9845 121.7839 118.9827 119.2249 120.8436 115.8095 113.9078 112.3309 108.9034 107.2041 110.1282 111.0531 107.0295 110.8862 110.6249 109.6108 109.9574 109.7982 105.8394 111.6452 112.0454 110.9656 107.6028 106.9953 107.3323 124.6341 122.2616 112.763 123.539 122.3358 113.8533 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 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 D39 D40 9 9 9 15 15 15 6 6 15 15 10 10 19 19 9 9 19 19 20 20 21 21 3 3 3 11 11 11 12 12 12 6 6 6 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 11 12 7 11 12 1 4 1 4 1 3 1 3 2 5 2 5 2 4 2 4 8 13 14 8 13 14 8 13 14 16 17 18 16 17 18 16 17 18 -86.6401 35.6287 151.102 60.8484 -176.8827 -61.4095 -13.0798 173.5189 -159.1671 27.4316 36.9094 -149.5105 -142.0214 31.5587 29.7431 -156.1318 -151.3287 22.7965 -155.7176 30.0776 -11.3153 174.4799 -176.9665 -54.6929 61.6468 61.4616 -176.2647 -59.925 -56.9175 65.3561 -178.3042 -60.1841 60.5946 -179.4473 177.1544 -62.0669 57.8912 61.0923 -178.129 -58.1708 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 103 126 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= 3403 NPrTT= 17263 LenC2= 3162 LenP2D= 10981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.59D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00327 0.00440 0.00793 0.01051 0.01160 0.01252 0.01521 0.01544 0.01767 0.03638 0.04065 0.04851 0.05090 0.05317 0.05437 0.05523 0.05574 0.08146 0.09501 0.12061 0.12987 0.14973 0.15766 0.15824 0.15993 0.16000 0.16008 0.16067 0.20837 0.21875 0.22087 0.22224 0.24566 0.25014 0.25044 0.27491 0.28751 0.30189 0.32253 0.32347 0.32490 0.32924 0.33087 0.33966 0.34060 0.34161 0.37386 0.39955 0.42486 0.43744 0.44223 0.44400 0.45290 0.46503 0.76022 0.99512 RFO step: Lambda=-2.65701006D-07. 1 2 3 0.00222659 0.00000252 0.00000000 0.00000409 0.00000374 0.00000374 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A31 A32 A33 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 D39 D40 2.37463 2.37137 2.78457 2.63414 1.93074 2.70648 2.69154 1.93199 2.64131 1.92456 1.92364 2.92362 2.08641 2.09313 2.91653 2.09559 2.08956 2.08977 2.09170 2.08727 2.10582 2.06109 2.07723 2.16481 2.05713 2.06125 2.14103 2.03326 2.07083 1.98046 1.86639 1.89747 1.90765 1.92327 1.88560 1.94792 1.91285 1.89148 1.91751 1.92342 1.86880 1.93550 1.94438 1.93901 1.88189 1.87988 1.88052 2.16513 2.16256 1.95411 2.17186 2.15108 1.95921 -1.58456 0.52015 2.55203 1.25760 -2.92088 -0.88900 0.01692 -3.06996 -2.82251 0.37380 0.52527 -2.67094 -2.61444 0.47254 0.44355 -2.74563 -2.69994 0.39407 -2.80412 0.38440 0.04017 -3.05449 3.13896 -1.01602 1.01783 1.05771 -3.09726 -1.06342 -1.01189 1.11632 -3.13302 -1.04480 1.05142 -3.13492 3.11286 -1.07410 1.02275 1.05773 -3.12923 -1.03238 0.00026 0.00021 0.00003 0.00002 0.00005 0.00004 0.00003 -0.00001 0.00006 0.00007 0.00004 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00004 0.00003 -0.00008 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00027 0.00006 0.00012 0.00012 0.00012 0.00006 -0.00003 0.00012 0.00012 0.00008 0.00001 0.00000 -0.00008 0.00007 0.00004 -0.00002 0.00006 0.00008 0.00004 0.00008 0.00003 -0.00045 -0.00007 0.00002 0.00004 -0.00030 0.00012 0.00001 -0.00007 0.00007 -0.00010 0.00008 -0.00003 0.00006 0.00007 -0.00007 -0.00001 -0.00004 0.00000 0.00006 -0.00002 -0.00003 -0.00004 0.00002 0.00004 0.00004 0.00008 -0.00001 -0.00003 -0.00004 0.00004 -0.00002 0.00046 0.00057 0.00062 -0.00069 -0.00058 -0.00053 0.00035 -0.00028 0.00141 0.00078 -0.00020 0.00043 -0.00035 0.00029 -0.00022 -0.00063 -0.00007 -0.00048 0.00073 0.00114 0.00022 0.00063 0.00026 0.00020 0.00023 0.00016 0.00010 0.00013 0.00006 0.00000 0.00003 0.00002 0.00000 0.00001 0.00010 0.00009 0.00009 0.00005 0.00004 0.00004 0.00004 -0.00002 0.00002 -0.00006 0.00001 -0.00002 0.00005 -0.00001 0.00002 0.00005 0.00001 0.00001 -0.00011 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00023 -0.00004 0.00004 -0.00011 0.00022 -0.00011 -0.00011 0.00000 -0.00009 -0.00002 -0.00030 0.00000 0.00001 0.00029 0.00000 0.00007 -0.00012 0.00004 0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00011 0.00019 -0.00008 0.00024 0.00005 -0.00030 0.00383 0.00363 0.00348 0.00300 0.00280 0.00265 -0.00069 -0.00053 0.00016 0.00032 -0.00040 -0.00057 -0.00089 -0.00106 -0.00056 -0.00073 -0.00006 -0.00024 0.00025 0.00042 -0.00053 -0.00037 -0.00059 -0.00059 -0.00063 -0.00020 -0.00020 -0.00025 -0.00039 -0.00039 -0.00043 0.00016 0.00017 0.00019 0.00024 0.00026 0.00027 0.00024 0.00025 0.00027 0.00031 0.00025 0.00008 0.00006 0.00013 0.00011 0.00012 -0.00004 0.00014 0.00017 0.00009 0.00002 -0.00011 -0.00006 0.00007 0.00002 -0.00002 0.00008 0.00009 0.00005 -0.00014 0.00002 -0.00039 -0.00018 0.00025 -0.00007 -0.00040 0.00013 -0.00007 -0.00009 -0.00023 -0.00010 0.00010 0.00026 0.00006 0.00013 -0.00019 0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00004 -0.00004 0.00018 -0.00012 0.00020 0.00009 -0.00032 0.00429 0.00420 0.00410 0.00232 0.00222 0.00212 -0.00034 -0.00081 0.00158 0.00111 -0.00060 -0.00014 -0.00124 -0.00078 -0.00077 -0.00136 -0.00013 -0.00072 0.00098 0.00156 -0.00031 0.00026 -0.00033 -0.00039 -0.00040 -0.00004 -0.00011 -0.00012 -0.00033 -0.00039 -0.00041 0.00018 0.00018 0.00019 0.00034 0.00034 0.00036 0.00029 0.00029 0.00031 2.37494 2.37162 2.78465 2.63420 1.93087 2.70659 2.69166 1.93195 2.64145 1.92473 1.92373 2.92364 2.08630 2.09307 2.91660 2.09561 2.08954 2.08985 2.09180 2.08732 2.10568 2.06110 2.07684 2.16463 2.05737 2.06118 2.14063 2.03339 2.07076 1.98037 1.86616 1.89737 1.90775 1.92353 1.88566 1.94805 1.91266 1.89152 1.91749 1.92339 1.86886 1.93551 1.94437 1.93896 1.88189 1.87989 1.88056 2.16510 2.16274 1.95399 2.17206 2.15117 1.95889 -1.58027 0.52435 2.55613 1.25991 -2.91866 -0.88688 0.01658 -3.07077 -2.82093 0.37490 0.52466 -2.67108 -2.61568 0.47176 0.44277 -2.74699 -2.70007 0.39335 -2.80314 0.38596 0.03986 -3.05423 3.13863 -1.01641 1.01742 1.05767 -3.09737 -1.06354 -1.01222 1.11593 -3.13343 -1.04462 1.05159 -3.13472 3.11320 -1.07376 1.02311 1.05802 -3.12894 -1.03208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000042 0.005606 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.960960e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 6 9 15 9 10 19 10 20 21 7 11 12 8 13 14 16 17 18 1.2566 1.2549 1.4735 1.3939 1.0217 1.4322 1.4243 1.0224 1.3977 1.0184 1.0179 1.5471 1.1041 1.1076 1.5434 1.1089 1.1057 1.1059 1.1069 1.1045 -DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 6 6 9 9 9 10 10 10 20 3 3 3 7 7 11 6 6 6 8 8 13 7 7 7 16 16 17 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 15 15 10 19 19 20 21 21 7 11 12 11 12 12 8 13 14 13 14 14 16 17 18 17 18 18 3 4 4 4 5 5 120.6544 118.0916 119.0166 124.0343 117.8647 118.101 122.6721 116.4971 118.6498 113.4722 106.9363 108.7173 109.3006 110.1952 108.0369 111.6076 109.5984 108.374 109.865 110.2037 107.0744 110.896 111.4046 111.097 107.8244 107.7092 107.7457 124.0529 123.9057 111.962 124.4384 123.2478 112.2546 -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 = -0.0001 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 D39 9 9 9 15 15 15 6 6 15 15 10 10 19 19 9 9 19 19 20 20 21 21 3 3 3 11 11 11 12 12 12 6 6 6 13 13 13 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 11 12 7 11 12 1 4 1 4 1 3 1 3 2 5 2 5 2 4 2 4 8 13 14 8 13 14 8 13 14 16 17 18 16 17 18 16 17 -90.7887 29.8025 146.2205 72.0549 -167.3539 -50.9359 0.9694 -175.8957 -161.718 21.4169 30.0956 -153.0338 -149.7961 27.0744 25.4133 -157.3131 -154.6952 22.5784 -160.6641 22.0245 2.3017 -175.0096 179.8493 -58.2134 58.3171 60.6025 -177.4602 -60.9296 -57.9768 63.9605 -179.509 -59.8627 60.2418 -179.6175 178.3539 -61.5416 58.5991 60.6036 -179.2919 -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|-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 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052597 0.000000 2.322745 4.114720 0.000000 2.329717 2.331710 2.380865 0.000000 4.163248 2.301230 4.763420 2.385171 0.000000 2.819245 5.138008 1.488581 3.755380 6.122482 0.000000 3.526470 5.301710 2.513359 4.475170 6.707952 1.537022 0.000000 4.653114 6.678885 3.852908 5.924537 8.170113 2.521520 1.524687 0.000000 1.209490 2.929313 1.411364 1.447600 3.708197 2.480809 3.287971 4.639312 0.000000 2.940745 1.210996 3.669143 1.432830 1.413502 4.920395 5.388604 6.831991 2.516654 0.000000 2.472112 5.257098 2.130812 4.022285 6.297570 1.116821 2.188869 2.788785 2.608391 5.089262 0.000000 3.782293 6.104613 2.105563 4.467407 6.850257 1.112573 2.197468 2.764833 3.336141 5.755898 1.792457 0.000000 4.193417 5.462915 2.744599 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-0.00374 -0.01669 -0.00096 0.00441 -0.02258 0.02374 -0.00665 -0.00031 0.00656 0.02031 0.15724 -0.50740 -0.64406 0.23532 -0.60487 -1.15699 0.30928 0.19130 1.00130 -0.20001 -0.67359 0.12823 -0.23969 -0.11702 0.07037 0.05469 0.02199 0.29474 0.35752 0.35750 -0.00779 -0.31230 0.32327 -0.25038 0.33058 -0.01203 -0.24638 0.20178 -0.23644 -0.33192 0.16197 0.27731 0.30932 0.55302 -0.31569 0.35352 0.41598 -0.17399 0.08456 0.49873 -0.01851 -0.12298 0.13578 -0.23187 -0.66566 -0.47055 -1.21846 -0.17866 -0.74135 -0.28664 0.19327 0.57523 0.26050 0.41520 1.48892 -0.27752 -1.22548 -0.42267 -0.15084 -0.38220 0.23296 0.12933 -0.20629 0.02588 0.02278 -0.12611 0.46437 0.27464 -0.36232 0.22605 -0.06860 -0.14923 -0.02742 -0.01843 -0.00319 -0.00503 0.00056 -0.04422 -0.00717 0.00459 -0.00810 -0.01002 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85924 0.97411 0.82886 1.30480 1.07098 1.04001 0.41874 0.21156 0.35486 1.13244 0.85925 0.97433 0.82577 1.30340 1.06772 1.04378 0.42833 0.25876 0.30903 1.15923 0.83114 0.82801 0.71957 0.94288 1.00502 1.14134 0.12969 0.21489 0.41035 1.15915 0.83120 0.82055 0.72150 0.97532 0.98146 1.16147 0.21783 0.19087 0.45513 1.15918 0.83127 0.83024 0.72975 0.94941 1.10585 1.07602 0.19962 0.40634 0.33886 1.17436 0.81427 0.73349 0.63232 0.77657 0.92815 0.91408 0.04907 0.20377 0.12737 1.17429 0.81429 0.72774 0.59217 0.87927 0.91395 0.87084 0.09098 0.16697 0.11468 1.17421 0.81438 0.72570 0.67456 0.87778 0.91935 0.92557 0.13640 0.21168 0.22782 1.17447 0.81442 0.79366 0.13620 0.84711 0.86094 0.79230 0.07565 0.06333 0.14802 1.17450 0.81444 0.79505 0.13609 0.84778 0.83088 0.81464 0.11315 0.09679 0.12518 0.50365 0.25058 0.51286 0.27723 0.51459 0.29996 0.50978 0.25045 0.49919 0.21517 0.51312 0.26471 0.51475 0.27684 0.51358 0.26138 0.49298 0.20021 0.50119 0.19918 0.49271 0.17367 -0.0448 -5.2954 1.0555 5.3998 -41.3343 -58.8495 -64.6038 5.2799 -6.0861 -0.5288 13.5949 -3.9203 -9.6746 5.2799 -6.0861 -0.5288 -106.1785 15.6212 13.8807 -8.9175 -4.2135 18.4285 -5.2233 7.9091 5.7228 3.9761 -2092.3793 -235.7348 -240.2234 -26.7656 -66.9282 -48.0934 20.8997 -57.4271 26.6076 -457.5618 -459.1239 -88.0255 -14.0775 -34.2310 -8.2207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063086 0.000000 2.341736 4.184762 0.000000 2.374474 2.371679 2.342546 0.000000 4.216028 2.334865 4.678739 2.343107 0.000000 2.857917 5.314758 1.473530 3.730548 6.070645 0.000000 3.554282 5.682369 2.526044 4.588244 6.862777 1.547114 0.000000 4.673007 7.074754 3.881672 6.022574 8.314848 2.556187 1.543359 0.000000 1.256600 2.979638 1.393926 1.432209 3.675124 2.491749 3.367665 4.712697 0.000000 2.989594 1.254874 3.653858 1.424299 1.397721 4.966475 5.621213 7.062672 2.522551 0.000000 2.486861 5.364754 2.082820 3.942783 6.197153 1.104080 2.177548 2.798063 2.575809 5.080200 0.000000 3.828662 6.233641 2.108471 4.393948 6.706833 1.107636 2.191708 2.792281 3.328602 5.737227 1.789736 0.000000 4.242907 5.905388 2.776804 4.768100 6.976848 2.185006 1.108938 2.185142 3.783120 5.799754 3.093371 2.552498 0.000000 3.093673 5.012048 2.757053 4.367659 6.504231 2.166734 1.105747 2.187097 3.149085 5.171879 2.496932 3.090788 1.781145 0.000000 3.220741 4.434927 1.021704 2.496862 4.675518 2.152443 2.940639 4.341940 2.090106 3.799396 2.994517 2.461221 2.792814 3.278248 0.000000 4.502856 7.161845 4.191744 6.204312 8.458303 2.816333 2.195991 1.105859 4.804430 7.193127 2.605380 3.145921 3.109121 2.544129 4.852437 0.000000 5.360658 7.819494 4.204220 6.494194 8.829548 2.827544 2.203191 1.106882 5.243603 7.660893 3.177902 2.609431 2.554809 3.114907 4.538182 1.788150 0.000000 5.396197 7.547680 4.711887 6.741164 8.971037 3.521188 2.197534 1.104534 5.474815 7.672965 3.807557 3.811709 2.530162 2.537234 5.084135 1.784943 1.786185 0.000000 3.217340 3.226909 2.513740 1.022364 2.502508 3.962635 4.951647 6.379508 2.113096 2.108466 4.314380 4.392745 4.995310 4.932095 2.352348 6.649794 6.696707 7.147010 0.000000 4.535639 3.237291 4.767637 2.561665 1.018431 6.163011 7.138029 8.556016 3.900301 2.127840 6.276790 6.661348 7.260861 6.917168 4.730079 8.688292 8.964989 9.300755 2.387592 0.000000 4.936815 2.543953 5.600949 3.267814 1.017945 6.971220 7.666119 9.122032 4.534059 2.063834 7.071676 7.659860 7.771442 7.212556 5.600479 9.250382 9.696196 9.719947 3.499022 1.751434 0.000000 3.8355683 0.4979039 0.4749705 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= 119 119 119 119 119 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 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= 3403 NPrTT= 17263 LenC2= 3147 LenP2D= 10926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.64D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.888738975792 -510.664435495913 0.224303479879 -511.107260528533 -0.442825032620 -511.207818275883 -0.100557747350 -511.227012411694 -0.019194135811 -511.230995376570 -0.003982964876 -511.231248453951 -0.000253077380 -511.231275351696 -0.000026897745 -511.231281810235 -0.000006458539 -511.231262190407 0.000019619828 -511.231262145771 0.000000044637 -511.231262290908 -0.000000145137 -511.231262316993 -0.000000026085 -511.231262326399 -0.000000009406 -511.231262327009 -0.000000000610 -511.231262327019 -0.000000000009 -511.231262327025 -0.000000000007 -511.231262327 17 5.091729970279e+02 -2.260306723007e+03 7.077312298061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192103. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76104222e-02 -2.08338880e+00 4.15252421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006427801 0.065433638 0.017619012 0.010981854 0.054018063 -0.037164062 -0.000494391 0.015075022 -0.000211457 -0.001401349 -0.001576437 -0.000405834 0.007464881 0.004261396 0.003819735 -0.004019329 -0.005708372 0.009239449 -0.004865996 0.003519684 -0.003262973 0.005357931 0.003943320 -0.003149330 -0.007383616 -0.068787223 -0.014098721 -0.011390559 -0.051776229 0.030236978 -0.002612742 -0.006332037 -0.006298010 0.000254734 0.002803446 -0.002443301 0.000133188 -0.002688680 0.000469555 0.000146204 -0.001895330 0.002820598 -0.003892973 -0.003088554 -0.001846911 -0.000899954 0.003861941 0.004004182 0.003571646 -0.005475157 0.002703574 0.002424169 0.001667943 -0.004457138 0.000092347 -0.001065632 -0.000075501 0.001060149 -0.008868478 0.010246687 -0.000953994 0.002677679 -0.007746531 0.068787223 0.017288579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.241285239517 -511.241313926068 -0.000028686552 -511.241313298359 0.000000627709 -511.241314089839 -0.000000791480 -511.241314125692 -0.000000035853 -511.241314133295 -0.000000007602 -511.241314133585 -0.000000000291 -511.241314133616 -0.000000000030 -511.241314133624 -0.000000000009 -511.241314134 9 5.088714152993e+02 -2.251603462019e+03 7.035942279098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191140. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.733272 -18.732513 -14.038600 -14.028611 -14.025328 -10.036978 -10.031216 -9.933301 -9.894911 -9.885437 -0.972176 -0.949881 -0.862727 -0.843305 -0.815002 -0.706477 -0.636888 -0.585223 -0.538237 -0.534633 -0.524114 -0.509158 -0.466299 -0.427821 -0.408885 -0.390057 -0.374423 -0.359449 -0.352705 -0.347305 -0.336838 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0.00099 0.00447 -0.02476 0.02680 0.01620 -0.00598 0.00598 -0.05781 -0.08621 0.36388 -0.65184 0.77850 -0.39648 -1.26661 0.17555 0.28043 0.89858 -0.19555 -0.56236 0.10031 -0.20352 -0.10840 0.08629 -0.11353 -0.02739 0.35626 0.40094 0.28800 0.01646 0.49717 -0.01252 0.18300 -0.16061 -0.17814 0.05470 0.07742 0.21171 -0.25619 0.08460 0.37160 -0.32797 0.54201 -0.20232 0.08576 0.30340 0.14545 0.11031 -0.25590 0.47768 -0.09721 -0.24653 -0.30855 -0.74355 -0.33683 -1.37491 0.21496 -0.67185 -0.33346 -0.83236 -0.62653 0.24979 0.14039 1.45859 -0.59780 -1.09606 -0.31955 0.27625 -0.09839 0.11689 -0.07669 0.49401 -0.02740 0.09495 -0.16177 0.37301 0.39374 -0.32872 0.18512 -0.06688 -0.15875 -0.02312 -0.00699 -0.00438 0.00424 0.00117 -0.04166 -0.00706 0.00686 -0.01010 -0.01216 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85917 0.97670 0.85095 1.30284 1.03082 1.04519 0.43593 0.22249 0.37911 1.13253 0.85918 0.97784 0.84626 1.30620 1.03685 1.03505 0.44522 0.26581 0.32745 1.15916 0.83122 0.82317 0.70194 0.95697 0.99974 1.15469 0.13400 0.19677 0.43611 1.15914 0.83120 0.82242 0.71442 0.97381 0.97998 1.17068 0.19253 0.18024 0.46798 1.15912 0.83136 0.82385 0.72159 0.96543 1.09805 1.08014 0.21649 0.39086 0.35565 1.17434 0.81429 0.73446 0.62092 0.77487 0.94094 0.91247 0.03319 0.19973 0.13463 1.17431 0.81430 0.72765 0.59839 0.86821 0.91492 0.87068 0.07700 0.17095 0.12438 1.17425 0.81440 0.72458 0.68426 0.87177 0.91371 0.91785 0.14170 0.21113 0.22339 1.17450 0.81447 0.79302 0.12779 0.84065 0.86081 0.78427 0.08355 0.05005 0.15623 1.17453 0.81447 0.79487 0.13198 0.83858 0.83278 0.80420 0.12428 0.08320 0.12325 0.50868 0.24596 0.51466 0.27869 0.51390 0.30271 0.51126 0.24693 0.49717 0.21417 0.50987 0.27047 0.51063 0.28658 0.51051 0.26643 0.49479 0.20720 0.49300 0.19834 0.48776 0.16835 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 N N N C C C C C H H H H H H H H H H H -0.235745 -0.232377 -0.393764 -0.492392 -0.642527 -0.339838 -0.340793 -0.677045 0.314655 0.277864 0.245362 0.206655 0.183389 0.241817 0.288664 0.219659 0.202783 0.223056 0.298016 0.308663 0.343897 0.00000 2.42164694e-02 -2.65097894e+00 5.50560955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0616 -6.7381 1.3994 6.8822 -43.0877 -58.8598 -63.4941 8.7725 -5.8346 -0.2814 12.0595 -3.7126 -8.3469 8.7725 -5.8346 -0.2814 -99.5888 3.6237 19.9121 -8.6305 -20.8719 19.2235 -4.2483 4.3825 8.7181 1.0798 -2223.6978 -243.2836 -199.2311 38.1963 -57.4032 -39.2129 16.3744 -46.8077 23.4964 -473.6221 -475.2348 -79.2388 -6.4707 -31.5069 -3.6878 0 -511.2413141 6.984E-9 6.032E-5 8.9659391,-2.7601998,-6.2057393,6.5221725,-4.3378616,-0.2091793 C01 [X(C5H11N3O2)] 0.0242165 -2.6509789 0.550561 @ 0.000048734 0.000258799 0.000013006 0.000002418 0.000163109 -0.000134833 0.000007446 0.000001258 0.000069828 -0.000004606 -0.000148347 0.000016933 -0.000012012 -0.000036001 -0.000080147 0.000078394 0.000023234 0.000012854 -0.000031404 0.000035474 -0.000005224 0.000005208 0.000005975 -0.000018999 -0.000044621 -0.000169862 -0.000027899 0.000040316 -0.000024500 0.000140109 -0.000021408 -0.000039974 -0.000012245 -0.000023432 -0.000000905 -0.000009164 -0.000001890 -0.000019615 0.000009347 0.000007032 -0.000004552 0.000001831 -0.000026190 -0.000034363 -0.000037251 0.000000406 0.000015383 0.000017030 0.000013142 -0.000023502 0.000013767 0.000004143 0.000004941 -0.000014625 -0.000016463 0.000013167 -0.000014980 0.000013204 -0.000021565 0.000074078 -0.000038416 0.000001845 -0.000013417 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231879 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11933.inp" -scrdir="/scratch/" chk=000231879-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 000231879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 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 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| 0.000257 0.000066 0.054982 0.025733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.415411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.8965063884 122 284 122 39 39 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 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063086 0.000000 2.341736 4.184762 0.000000 2.374473 2.371680 2.342545 0.000000 4.216028 2.334865 4.678739 2.343107 0.000000 2.857916 5.314758 1.473530 3.730548 6.070645 0.000000 3.554282 5.682369 2.526044 4.588244 6.862777 1.547115 0.000000 4.673007 7.074754 3.881673 6.022574 8.314848 2.556187 1.543359 0.000000 1.256600 2.979638 1.393926 1.432209 3.675124 2.491748 3.367665 4.712697 0.000000 2.989593 1.254875 3.653857 1.424299 1.397720 4.966474 5.621212 7.062672 2.522551 0.000000 2.486861 5.364754 2.082821 3.942783 6.197153 1.104080 2.177548 2.798063 2.575809 5.080200 0.000000 3.828663 6.233642 2.108472 4.393948 6.706833 1.107636 2.191708 2.792281 3.328602 5.737227 1.789737 0.000000 4.242907 5.905389 2.776805 4.768099 6.976848 2.185006 1.108937 2.185142 3.783120 5.799754 3.093371 2.552498 0.000000 3.093673 5.012048 2.757053 4.367659 6.504230 2.166734 1.105747 2.187097 3.149084 5.171878 2.496932 3.090788 1.781146 0.000000 3.220741 4.434927 1.021704 2.496862 4.675518 2.152443 2.940639 4.341940 2.090106 3.799395 2.994517 2.461222 2.792814 3.278247 0.000000 4.502856 7.161846 4.191745 6.204312 8.458303 2.816334 2.195991 1.105858 4.804429 7.193127 2.605380 3.145921 3.109121 2.544130 4.852437 0.000000 5.360658 7.819494 4.204220 6.494194 8.829548 2.827544 2.203192 1.106883 5.243603 7.660893 3.177902 2.609430 2.554809 3.114908 4.538181 1.788150 0.000000 5.396197 7.547680 4.711887 6.741163 8.971036 3.521189 2.197533 1.104534 5.474814 7.672965 3.807558 3.811709 2.530161 2.537234 5.084134 1.784943 1.786186 0.000000 3.217341 3.226910 2.513740 1.022365 2.502508 3.962635 4.951647 6.379508 2.113097 2.108466 4.314381 4.392746 4.995310 4.932095 2.352348 6.649795 6.696706 7.147010 0.000000 4.535639 3.237292 4.767637 2.561666 1.018432 6.163010 7.138029 8.556016 3.900301 2.127841 6.276790 6.661349 7.260861 6.917168 4.730080 8.688292 8.964989 9.300755 2.387592 0.000000 4.936815 2.543953 5.600948 3.267813 1.017945 6.971220 7.666118 9.122032 4.534059 2.063834 7.071676 7.659861 7.771442 7.212556 5.600479 9.250382 9.696196 9.719946 3.499022 1.751434 0.000000 C5H11N3O2 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 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,3,4,2,1/CRV:4.3,5.3,9.1,10.1/rA:21O1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s3s4;s2s4s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 3.8355681 0.4979040 0.4749705 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= 3403 NPrTT= 17263 LenC2= 3147 LenP2D= 10926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.64D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.887999704552 -510.504276339728 0.383723364823 -511.007030250258 -0.502753910530 -511.231936537522 -0.224906287264 -511.239072790971 -0.007136253449 -511.240847078595 -0.001774287624 -511.241172629386 -0.000325550791 -511.241266716910 -0.000094087525 -511.241294249951 -0.000027533040 -511.241294908976 -0.000000659026 -511.241334267324 -0.000039358347 -511.241334331128 -0.000000063804 -511.241334306062 0.000000025066 -511.241334345539 -0.000000039477 -511.241334347993 -0.000000002454 -511.241334348031 -0.000000000038 -511.241334348040 -0.000000000009 -511.241334348046 -0.000000000006 -511.241334348 18 5.088713285968e+02 -2.251603301649e+03 7.035941323160e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29191344. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29183921. 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= 7503 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= 4.90D-15 1.52D-09 XBig12= 1.20D+02 4.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 5.82D+01 1.23D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 1.90D-01 5.98D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 4.83D-05 9.21D-04. 34 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 4.95D-09 1.41D-05. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 1.30D-12 1.79D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.439 -0.162 78.458 1.671 2.730 59.188 146.956 -1.457 162.660 3.051 15.559 100.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479.700S 2017-12-20T22:02:19.000+01:00 -18.73327 -18.73252 -14.03860 -14.02862 -14.02533 -10.03698 -10.03122 -9.93330 -9.89491 -9.88544 -0.97218 -0.94988 -0.86273 -0.84331 -0.81500 -0.70648 -0.63689 -0.58522 -0.53824 -0.53463 -0.52412 -0.50916 -0.46630 -0.42782 -0.40888 -0.39006 -0.37442 -0.35945 -0.35271 -0.34731 -0.33684 -0.32103 -0.30501 -0.28951 -0.24088 -0.23286 -0.22392 -0.21083 -0.20682 -0.03250 0.01322 0.02810 0.06009 0.08466 0.09122 0.10236 0.11260 0.12026 0.12828 0.15067 0.16164 0.17244 0.17927 0.18369 0.20115 0.21571 0.21673 0.22977 0.24348 0.25884 0.27456 0.28119 0.28632 0.29591 0.30845 0.32381 0.32839 0.34855 0.35994 0.37464 0.38119 0.40377 0.42918 0.44937 0.46112 0.48201 0.50698 0.52149 0.54261 0.56227 0.57485 0.62336 0.63756 0.68539 0.72547 0.75624 0.77502 0.78505 0.81578 0.81736 0.83598 0.85288 0.86441 0.89311 0.90705 0.94569 0.97443 0.98670 1.02153 1.03814 1.05455 1.08550 1.10953 1.11707 1.14251 1.18216 1.26225 1.28459 1.39869 1.47455 1.63867 1.70369 22.34637 22.39867 22.50171 22.59961 22.65224 31.42425 31.45057 31.48361 41.53512 41.55728 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 N N N C C C C C H H H H H H H H H H H -0.235731 -0.232340 -0.393781 -0.492343 -0.642499 -0.339867 -0.340785 -0.677028 0.314620 0.277784 0.245376 0.206657 0.183393 0.241819 0.288678 0.219653 0.202775 0.223051 0.298010 0.308663 0.343895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.235731 -0.232340 -0.105103 -0.194333 0.010059 0.112166 0.084427 -0.031549 0.314620 0.277784 0.00000 -7.37210989e-02 -2.63385062e+00 -6.23488799e-01 1.14438600e+02 -1.61727402e-01 7.84577937e+01 1.67132660e+00 2.73045548e+00 5.91883384e+01 -10.6305 -6.8469 -0.0009 -0.0009 -0.0007 6.1337 31.9519 47.4406 61.8643 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 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