Gaussian 09 GINC-KIMIK2074 CBGUSER 000261747 EM64L-G09RevD.01 8-Mar-2018 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 128.08769999999998 0 1 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11787.inp" -scrdir="/scratch/" chk=000261747.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 000261747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 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 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 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 4 5 6 8 9 10 5 11 12 13 14 7 15 16 8 17 18 19 20 21 22 23 24 1.2253 1.4947 1.4959 1.4863 1.3957 1.4761 1.4799 1.5135 1.0905 1.0939 1.0932 1.0902 1.5371 1.1131 1.1149 1.5139 1.1107 1.1098 1.1027 1.1039 1.1044 1.1104 1.1014 1.1013 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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 5 8 8 9 2 2 5 5 11 2 2 4 4 13 2 2 2 7 7 15 6 6 6 8 8 17 1 1 3 3 3 3 19 19 20 3 3 3 22 22 23 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 9 10 10 11 12 11 12 12 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 116.8793 117.4525 123.3772 119.6784 116.8322 121.3597 114.8984 120.2928 120.354 111.3977 115.0412 121.294 120.274 120.1821 111.5117 108.0863 115.1929 107.5441 109.924 109.9804 106.0225 110.1719 109.2765 110.131 111.4622 110.1942 105.5076 119.4586 123.2861 117.2442 111.0444 110.9588 111.2647 107.2754 107.5227 108.614 109.8024 110.7517 111.1341 107.8516 107.8444 109.3543 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|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 D41 D42 D43 D44 D45 6 6 6 6 4 4 4 5 5 5 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 12 12 2 2 2 15 15 15 16 16 16 6 6 17 17 18 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 4 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 12 13 14 7 15 16 7 15 16 1 7 1 7 19 20 21 19 20 21 22 23 24 22 23 24 13 14 13 14 8 17 18 8 17 18 8 17 18 1 3 1 3 1 3 -1.1317 -140.0615 141.1731 1.9176 -161.3238 -37.9705 79.9748 -91.9877 31.3656 149.3109 178.3369 -2.8378 2.3129 -178.8618 175.823 56.6067 -64.4475 -8.0482 -127.2645 111.6814 -2.4065 -121.4095 116.8266 -178.686 62.311 -59.4529 -146.1016 0.0677 0.1787 146.3479 177.1137 -60.1053 55.3543 50.624 173.405 -71.1354 -65.7468 57.0343 172.4938 -7.5663 173.6573 -129.0553 52.1683 114.1555 -64.6209 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3679 LenP2D= 12774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.82D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00278 0.00375 0.00564 0.00633 0.00745 0.01672 0.02541 0.03362 0.03472 0.03623 0.04366 0.04526 0.04653 0.04820 0.05531 0.05703 0.07220 0.07275 0.07444 0.07558 0.08839 0.09327 0.09605 0.12060 0.12456 0.13028 0.14053 0.15473 0.15992 0.16065 0.16118 0.16279 0.16497 0.17873 0.18149 0.22025 0.22475 0.24571 0.25660 0.26556 0.28497 0.29167 0.30310 0.31131 0.31879 0.32252 0.32349 0.32555 0.32653 0.32655 0.33285 0.33480 0.33513 0.33643 0.33970 0.34372 0.34442 0.34495 0.34651 0.34775 0.36152 0.37379 0.43827 0.52065 0.87326 RFO step: Lambda=-1.75373572D-07. 1 2 3 0.00216547 0.00000524 0.00000000 0.00000366 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D41 D42 D43 D44 D45 2.40767 2.84667 2.85577 2.81763 2.63599 2.77540 2.78301 2.87640 2.07727 2.06803 2.06839 2.07844 2.90545 2.10622 2.08549 2.90056 2.09227 2.09478 2.09449 2.07603 2.09459 2.07959 2.09278 2.09265 2.01674 2.01625 2.18528 2.07887 2.01898 2.06150 2.01633 2.04186 2.09862 2.00737 2.01823 2.06047 2.09920 2.04023 2.00953 1.89564 1.97777 1.88740 1.91808 1.91515 1.86900 1.94657 1.88972 1.91059 1.93089 1.92497 1.85868 2.11566 2.11629 2.05124 1.92984 1.94425 1.92970 1.88870 1.88234 1.88710 1.88736 1.93152 1.93110 1.90950 1.90936 1.89489 -0.00636 -2.48214 2.48302 0.00192 -2.76960 -0.63284 1.43621 -1.58318 0.55358 2.62263 3.13133 -0.01176 0.00156 -3.14153 2.10866 0.00773 -2.09109 -1.04439 3.13786 1.03905 0.00145 -2.08979 2.09226 -3.12943 1.06252 -1.03862 -2.57998 0.00238 -0.00039 2.58197 -3.10202 -0.97359 1.04598 1.00861 3.13703 -1.12658 -1.04216 1.08626 3.10583 -0.01058 3.13252 -2.11505 1.02804 2.11633 -1.02376 0.00008 0.00008 0.00008 0.00008 0.00005 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00005 0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00012 0.00030 0.00042 0.00015 0.00021 0.00011 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00007 0.00005 0.00001 0.00003 0.00005 -0.00002 0.00006 -0.00013 0.00000 -0.00002 -0.00001 -0.00049 -0.00022 -0.00030 0.00000 0.00031 -0.00002 -0.00013 -0.00004 -0.00004 0.00009 0.00006 -0.00019 -0.00006 -0.00015 0.00019 -0.00014 -0.00012 0.00012 0.00012 0.00001 0.00001 0.00006 -0.00016 -0.00010 0.00008 0.00035 -0.00025 0.00015 0.00006 -0.00021 -0.00003 -0.00009 -0.00008 0.00017 0.00008 -0.00005 -0.00009 0.00018 -0.00009 -0.00019 0.00001 0.00018 -0.00011 -0.00006 0.00063 0.00047 0.00065 0.00063 0.00065 0.00022 0.00020 0.00022 0.00267 0.00292 -0.00022 0.00003 -0.00332 -0.00346 -0.00329 -0.00053 -0.00067 -0.00049 -0.00031 -0.00012 -0.00041 -0.00292 -0.00273 -0.00302 0.00015 0.00017 0.00020 0.00022 0.00107 0.00109 0.00065 0.00123 0.00125 0.00082 0.00113 0.00116 0.00072 -0.00151 -0.00177 -0.00140 -0.00166 -0.00136 -0.00161 0.00001 0.00024 0.00020 0.00029 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00008 -0.00001 -0.00007 0.00001 -0.00004 -0.00001 0.00009 -0.00006 -0.00002 0.00001 0.00004 0.00001 -0.00007 -0.00064 0.00018 -0.00004 -0.00012 -0.00015 -0.00014 0.00038 -0.00012 -0.00002 -0.00034 -0.00013 0.00001 0.00034 0.00002 0.00010 0.00011 -0.00023 -0.00001 -0.00005 0.00007 0.00003 0.00005 -0.00004 0.00002 -0.00020 0.00015 -0.00012 0.00006 0.00005 0.00023 -0.00001 -0.00027 0.00004 -0.00008 0.00007 0.00014 -0.00011 0.00011 0.00001 -0.00002 -0.00013 -0.00130 -0.00084 -0.00036 0.00032 -0.00038 -0.00025 -0.00025 -0.00071 -0.00058 -0.00058 0.00138 0.00177 -0.00043 -0.00004 -0.00468 -0.00489 -0.00480 -0.00293 -0.00313 -0.00305 -0.00024 -0.00028 -0.00011 -0.00189 -0.00192 -0.00175 -0.00074 -0.00005 -0.00030 0.00039 -0.00026 -0.00018 0.00000 -0.00046 -0.00038 -0.00020 -0.00051 -0.00043 -0.00025 -0.00109 -0.00149 -0.00119 -0.00159 -0.00126 -0.00166 -0.00011 0.00055 0.00062 0.00044 0.00021 0.00009 -0.00004 -0.00006 -0.00003 0.00001 -0.00002 -0.00002 0.00010 -0.00007 -0.00001 0.00001 -0.00001 0.00004 0.00007 0.00000 -0.00014 0.00002 0.00002 0.00000 -0.00056 -0.00085 -0.00011 -0.00004 0.00019 -0.00017 -0.00027 0.00034 -0.00016 0.00007 -0.00029 -0.00032 -0.00005 0.00018 0.00021 -0.00004 -0.00001 -0.00011 0.00011 -0.00004 0.00008 0.00009 -0.00011 -0.00014 0.00010 0.00015 -0.00010 0.00003 0.00013 -0.00015 0.00020 -0.00010 -0.00034 0.00022 0.00001 0.00002 0.00005 0.00007 0.00002 -0.00018 -0.00001 0.00005 -0.00141 -0.00089 0.00028 0.00078 0.00027 0.00038 0.00040 -0.00049 -0.00038 -0.00036 0.00404 0.00469 -0.00065 0.00000 -0.00800 -0.00835 -0.00808 -0.00346 -0.00380 -0.00354 -0.00055 -0.00040 -0.00052 -0.00480 -0.00465 -0.00477 -0.00059 0.00012 -0.00010 0.00062 0.00080 0.00091 0.00066 0.00077 0.00087 0.00062 0.00062 0.00073 0.00048 -0.00261 -0.00326 -0.00259 -0.00324 -0.00262 -0.00327 2.40756 2.84721 2.85639 2.81807 2.63620 2.77550 2.78297 2.87634 2.07724 2.06804 2.06837 2.07842 2.90555 2.10614 2.08547 2.90057 2.09226 2.09481 2.09456 2.07603 2.09444 2.07961 2.09280 2.09265 2.01618 2.01539 2.18517 2.07882 2.01917 2.06133 2.01606 2.04220 2.09846 2.00743 2.01794 2.06015 2.09914 2.04041 2.00974 1.89561 1.97777 1.88729 1.91819 1.91510 1.86909 1.94665 1.88961 1.91045 1.93099 1.92512 1.85858 2.11569 2.11641 2.05108 1.93004 1.94415 1.92936 1.88892 1.88234 1.88713 1.88741 1.93159 1.93112 1.90932 1.90935 1.89493 -0.00777 -2.48303 2.48330 0.00270 -2.76933 -0.63246 1.43662 -1.58367 0.55320 2.62228 3.13538 -0.00707 0.00091 -3.14153 2.10066 -0.00062 -2.09917 -1.04785 3.13406 1.03551 0.00089 -2.09019 2.09174 -3.13423 1.05786 -1.04339 -2.58057 0.00251 -0.00049 2.58259 -3.10121 -0.97268 1.04663 1.00937 3.13791 -1.12597 -1.04154 1.08699 3.10630 -0.01318 3.12926 -2.11764 1.02480 2.11371 -1.02704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000024 0.007725 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.140236e-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 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 4 5 6 8 9 10 5 11 12 13 14 7 15 16 8 17 18 19 20 21 22 23 24 1.2741 1.5064 1.5112 1.491 1.3949 1.4687 1.4727 1.5221 1.0992 1.0944 1.0945 1.0999 1.5375 1.1146 1.1036 1.5349 1.1072 1.1085 1.1084 1.0986 1.1084 1.1005 1.1075 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 5 8 8 9 2 2 5 5 11 2 2 4 4 13 2 2 2 7 7 15 6 6 6 8 8 17 1 1 3 3 3 3 19 19 20 3 3 3 22 22 23 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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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 D38 D39 D40 D41 D42 D43 D44 6 6 6 6 4 4 4 5 5 5 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 12 12 2 2 2 15 15 15 16 16 16 6 6 17 17 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 4 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 11 12 13 14 7 15 16 7 15 16 1 7 1 7 19 20 21 19 20 21 22 23 24 22 23 24 13 14 13 14 8 17 18 8 17 18 8 17 18 1 3 1 3 1 -0.3641 -142.2162 142.2668 0.1098 -158.6866 -36.2589 82.289 -90.7098 31.7179 150.2658 179.4122 -0.6738 0.0896 -179.9964 120.8173 0.443 -119.8104 -59.8393 179.7863 59.5329 0.0828 -119.7363 119.8774 -179.3031 60.8778 -59.5084 -147.8221 0.1366 -0.0224 147.9363 -177.7325 -55.7826 59.93 57.789 179.7388 -64.5485 -59.7116 62.2382 177.9508 -0.606 179.4801 -121.1835 58.9025 121.2567 -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|-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 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217181 0.000000 2.265318 4.927641 0.000000 5.175014 1.494680 6.250534 0.000000 5.015229 1.495902 5.704791 1.513504 0.000000 2.753150 1.486328 3.791857 2.540088 2.548907 0.000000 2.414427 2.447507 2.484866 3.816923 3.327274 1.537079 0.000000 1.225327 3.792000 1.395734 5.007969 4.621613 2.501872 1.513899 0.000000 3.631198 5.214259 1.476149 6.656268 5.933562 4.420063 2.903786 2.528645 0.000000 2.740224 6.254382 1.479854 7.493598 7.023409 4.982875 3.858221 2.486646 2.518143 0.000000 5.066184 2.262685 6.496855 1.090501 2.268249 2.762582 4.217211 5.159434 7.117099 7.601410 0.000000 6.110701 2.192545 7.091121 1.093853 2.271661 3.414860 4.626604 5.891475 7.385057 8.371862 1.804467 0.000000 5.876929 2.194773 6.246814 2.270215 1.093159 3.427195 3.920278 5.318967 6.231335 7.636058 3.176495 2.617375 0.000000 4.779069 2.262830 5.561798 2.266774 1.090183 2.774814 3.425997 4.492730 5.910798 6.781012 2.611663 3.177242 1.804854 0.000000 2.534902 2.203803 4.040800 2.760938 2.741288 1.113132 2.183526 2.678377 4.900373 5.044344 2.609449 3.788886 3.764447 2.571336 0.000000 2.834065 2.109797 4.074883 2.941922 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0.10690 -0.00192 -0.01655 0.09432 -0.17099 -0.02846 0.06020 0.10081 0.01834 0.00163 -0.08048 0.03964 0.01205 0.01539 -0.00261 0.09851 0.00389 -0.04936 0.00575 0.00505 0.00887 0.02828 -0.02111 0.00262 0.01152 -0.01536 0.00925 -0.01027 -0.03472 -0.02470 -0.08680 0.02470 0.04161 0.00281 0.11405 0.03028 0.03207 0.00201 -0.00168 -0.00511 0.00115 -0.01683 0.01334 -0.02134 -0.01253 0.01874 -0.02195 -0.00513 -0.06921 -0.02241 0.01128 0.03233 0.02961 0.04161 -0.01640 -0.02051 0.00621 0.03107 0.01048 0.12121 -0.08012 0.00855 -0.01629 -0.03590 0.03311 -0.01812 0.08428 -0.19861 -0.01794 0.00190 -0.06453 0.00591 0.14240 0.19469 0.16418 0.22958 0.00535 -0.18125 0.12457 0.26435 0.28314 -0.89127 -0.23404 0.15483 0.34053 0.32436 0.69088 -0.22589 -0.11357 -0.38812 -0.16899 0.13566 0.07632 0.14297 -0.09290 -0.02180 0.00889 0.00076 0.01509 0.01459 0.00319 0.00055 0.00324 0.00481 0.00362 -0.00121 -0.00008 -0.00054 -0.00002 -0.00029 0.00003 0.00000 0.00402 0.00004 0.00014 0.00022 -0.00348 -0.00161 -0.00462 0.00145 0.00436 0.00220 0.01200 0.00270 0.01248 -0.02643 -0.01732 0.00245 0.06273 0.00429 -0.01544 0.06561 -0.11159 -0.02447 0.04640 0.07870 0.02691 0.00122 -0.07791 0.04921 0.01478 0.02236 -0.00768 0.10877 0.01062 -0.19403 -0.12417 -0.22659 0.06822 0.09629 -0.62188 0.22868 0.05901 -0.64882 -0.04637 -0.36411 -0.49437 -0.69664 -1.08778 0.29941 0.73078 -0.16605 1.26921 0.29517 0.23283 0.26251 -0.24592 -0.19839 -0.11228 -0.03416 0.17063 -0.31606 0.14485 0.01953 -0.05227 -0.11241 -0.39778 -0.15052 -0.01437 0.06014 0.29590 0.49939 -0.07071 -0.02353 -0.09498 0.14101 -0.11644 0.93127 -0.26054 0.09478 0.05259 -0.08631 -0.29254 -0.07306 0.06276 0.12529 0.30132 0.05235 -0.30387 -0.05184 -0.81649 -0.66802 -0.91774 -1.03761 -0.09431 -0.06989 -0.04389 -0.46400 -0.52400 1.37590 0.68170 -0.61269 -0.42182 -0.28500 -1.11934 0.09146 -0.30787 0.11040 -0.01067 -0.37310 -0.30419 0.11075 -0.01344 0.02712 -0.01689 -0.00999 -0.09342 -0.15019 -0.02310 0.00120 -0.00171 0.02067 0.02403 0.00613 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 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 22 H 1S 2S 23 H 1S 2S 24 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 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85930 0.96641 0.84184 1.31551 1.06240 1.04115 0.45725 0.20661 0.38239 1.15979 0.83035 0.87325 0.81543 0.86673 1.04949 0.99614 0.01685 0.27843 0.20388 1.15920 0.83111 0.81969 0.68670 0.94807 0.93297 1.19190 0.07123 0.05644 0.44866 1.17427 0.81435 0.74888 0.58400 0.84341 0.92376 0.88998 0.12016 0.16937 0.14404 1.17427 0.81435 0.74925 0.58762 0.87868 0.93346 0.84505 0.16235 0.18209 0.10425 1.17436 0.81419 0.73508 0.65040 0.79660 0.87037 0.95419 0.04454 0.11367 0.26402 1.17423 0.81414 0.72610 0.63679 0.86606 0.90334 0.92469 0.09531 0.13473 0.21902 1.17450 0.81413 0.78962 0.21938 0.88504 0.87537 0.74481 0.03392 0.04985 0.15895 1.17425 0.81442 0.73426 0.69831 0.95935 0.77958 0.95043 0.21019 0.08225 0.22354 1.17425 0.81441 0.73151 0.70148 0.80992 0.93413 0.94284 0.11664 0.21569 0.20117 0.51533 0.26357 0.51642 0.25156 0.51698 0.25077 0.51547 0.26275 0.50965 0.27810 0.51002 0.25256 0.50675 0.25002 0.50761 0.25793 0.51138 0.25387 0.51307 0.25270 0.51251 0.25277 0.49981 0.21794 0.51379 0.26098 0.51384 0.26064 1.1901 2.6096 0.8456 2.9902 -51.0565 -64.9197 -61.3855 7.6688 -2.4166 1.6700 8.0641 -5.7991 -2.2650 7.6688 -2.4166 1.6700 19.6943 9.5609 -0.1235 -3.9814 -0.6751 1.9708 -0.4315 -1.3727 0.9666 -4.5698 -2306.5300 -410.4865 -141.8440 2.3487 34.0772 6.1484 -4.4889 1.9955 -6.1953 -457.7592 -444.8872 -88.9024 8.6071 -3.2845 -2.8440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257091 0.000000 2.326227 4.962633 0.000000 5.214494 1.506391 6.276110 0.000000 5.114889 1.511207 5.704205 1.522124 0.000000 2.781218 1.491026 3.826553 2.535720 2.539408 0.000000 2.451226 2.459756 2.506143 3.818962 3.311208 1.537500 0.000000 1.274084 3.834913 1.394904 5.048342 4.666031 2.540076 1.534908 0.000000 3.696465 5.277700 1.468680 6.697252 5.898905 4.480074 2.955474 2.542646 0.000000 2.778724 6.282306 1.472707 7.515489 7.031321 5.010694 3.868801 2.472531 2.490065 0.000000 5.030134 2.244598 6.442920 1.099243 2.245862 2.693838 4.145210 5.123896 7.072876 7.544478 0.000000 6.138922 2.210804 7.145506 1.094357 2.278683 3.428510 4.656399 5.945696 7.481233 8.415880 1.850204 0.000000 5.992491 2.216546 6.264099 2.279203 1.094545 3.433156 3.929000 5.379974 6.214727 7.660068 3.168556 2.625120 0.000000 4.855074 2.248770 5.490492 2.245272 1.099863 2.697130 3.343003 4.481540 5.775876 6.725228 2.518557 3.168129 1.852163 0.000000 2.690236 2.186559 4.097904 2.705127 2.684457 1.114561 2.184630 2.773588 4.922975 5.116973 2.472997 3.745552 3.719818 2.432472 0.000000 2.721335 2.113217 4.097608 2.955740 3.409160 1.103591 2.174265 2.781923 4.904164 5.124995 2.975520 3.660910 4.287034 3.689635 1.784079 0.000000 3.180641 2.646381 2.807709 4.138010 3.704077 2.158065 1.107181 2.186188 2.896556 4.204172 4.659722 4.774341 4.113867 4.008363 3.087552 2.502398 0.000000 3.178197 2.699444 2.801333 3.968084 3.042816 2.174580 1.108510 2.182870 2.897812 4.197904 4.372729 4.840544 3.498925 2.893610 2.544874 3.088298 1.775265 0.000000 4.334761 5.986658 2.128249 7.339754 6.385037 5.215484 3.717504 3.267363 1.108358 2.772359 7.688527 8.173945 6.649223 6.116006 5.500100 5.763625 3.826479 3.387611 0.000000 3.944796 4.517356 2.131014 5.961030 5.082382 3.982349 2.465234 2.676264 1.098589 3.436768 6.466714 6.679626 5.280203 5.073783 4.553376 4.525580 2.234945 2.241910 1.787894 0.000000 4.326237 5.962190 2.128188 7.432599 6.729077 5.204798 3.714608 3.261814 1.108408 2.769964 7.853596 8.134218 6.998513 6.720547 5.768523 5.463975 3.385727 3.828621 1.791693 1.786899 0.000000 2.260479 6.281854 2.094979 7.380783 7.071613 4.882513 4.030331 2.499883 3.409517 1.100470 7.259075 8.303725 7.825744 6.727740 4.843865 4.861559 4.510741 4.506342 3.759446 4.220749 3.751760 0.000000 3.538938 6.919062 2.132279 8.116358 7.479283 5.689702 4.503845 3.205368 2.782219 1.107453 8.132983 9.065567 8.065089 7.047506 5.671839 5.953713 4.931637 4.589523 2.604761 3.781236 3.163808 1.802046 0.000000 3.541071 6.901687 2.131924 8.206398 7.779013 5.686245 4.504008 3.205895 2.771575 1.107383 8.297790 9.034795 8.357062 7.583499 5.941744 5.671566 4.596572 4.925029 3.150825 3.771927 2.590186 1.801895 1.798283 0.000000 3.2930200 0.5452239 0.4888279 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3675 LenP2D= 12745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.92D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -458.988704697311 -458.943748608201 0.044956089110 -459.133149166513 -0.189400558312 -459.134517219682 -0.001368053169 -459.176421211060 -0.041903991378 -459.202303033458 -0.025881822399 -459.202992672873 -0.000689639415 -459.203009557643 -0.000016884771 -459.203011670481 -0.000002112837 -459.202999662896 0.000012007584 -459.202999417328 0.000000245569 -459.202999839356 -0.000000422029 -459.202999867667 -0.000000028311 -459.202999882975 -0.000000015308 -459.202999883225 -0.000000000249 -459.202999883232 -0.000000000008 -459.202999883228 0.000000000004 -459.202999883 17 4.572035915119e+02 -2.140262080327e+03 6.888771625123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68225320e-01 1.02669022e+00 3.32700324e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008258969 -0.068859529 0.002650989 0.005243468 -0.002951280 -0.004407663 0.011148555 0.007875100 -0.000808201 -0.009968272 0.001713598 -0.006126811 -0.004158067 0.009163055 0.004606828 -0.000123748 -0.000522783 -0.006077026 -0.005907729 0.005191836 -0.003263659 0.016780608 0.052570833 0.000116656 -0.003626553 -0.001568577 0.000413034 -0.005413936 -0.007668545 0.001075483 0.005851975 -0.005674656 0.004709101 -0.001228126 0.003197739 0.000185765 -0.002329624 0.001973555 -0.002062341 0.004271720 -0.008296540 0.002425851 -0.001995043 0.001516506 0.001788317 0.000304944 0.003527404 0.004904848 -0.000292507 -0.002025339 0.001735264 -0.000412211 -0.001070187 0.000194980 0.000331220 -0.003422583 0.000499123 -0.001198314 0.001778551 0.000099407 -0.000658204 0.002243678 -0.001620448 -0.002630907 0.006874016 -0.000593539 0.002092995 0.002259185 0.002167332 0.002176726 0.002174962 -0.002613289 0.068859529 0.011151229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.209513476870 -459.209571458777 -0.000057981906 -459.209570674578 0.000000784199 -459.209622868802 -0.000052194225 -459.209622962953 -0.000000094151 -459.209622969476 -0.000000006523 -459.209622988224 -0.000000018748 -459.209622994208 -0.000000005985 -459.209622994343 -0.000000000134 -459.209622994361 -0.000000000019 -459.209622994370 -0.000000000008 -459.209622994 11 4.569675933562e+02 -2.134385156222e+03 6.860505407539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.721499 -14.031077 -13.996159 -9.992585 -9.936418 -9.920544 -9.919956 -9.919645 -9.915658 -9.903829 -0.935875 -0.874275 -0.848842 -0.711439 -0.660325 -0.643225 -0.596891 -0.550635 -0.524113 -0.485920 -0.452244 -0.440469 -0.430520 -0.422514 -0.407628 -0.396447 -0.360971 -0.358050 -0.352789 -0.345257 -0.330111 -0.328628 -0.318989 -0.295794 -0.283271 -0.270821 -0.199453 -0.195201 -0.180496 -0.015135 0.062530 0.073467 0.075318 0.082956 0.096815 0.099693 0.102326 0.118670 0.123032 0.133925 0.144987 0.151313 0.167326 0.173784 0.178881 0.188034 0.197027 0.204198 0.207188 0.217169 0.225386 0.238416 0.239402 0.252248 0.264234 0.273207 0.280673 0.294880 0.307015 0.315507 0.318344 0.331798 0.338049 0.355701 0.372422 0.389203 0.395952 0.405660 0.442307 0.453313 0.457296 0.474596 0.503167 0.515263 0.528406 0.565088 0.625758 0.651763 0.671036 0.716945 0.778466 0.818001 0.838460 0.842620 0.877356 0.895042 0.903263 0.916325 0.931796 0.946681 0.976582 1.007536 1.048752 1.059581 1.082028 1.084909 1.106709 1.130471 1.140936 1.171390 1.192287 1.219790 1.239259 1.251535 1.374064 1.421123 1.529829 1.691072 22.415504 22.476519 22.526788 22.575881 22.577733 22.598418 22.667937 31.493125 31.519803 41.565734 29.117861 22.047096 22.048708 15.958844 15.957746 15.957586 15.957430 15.957318 15.958195 15.955639 2.403941 1.727652 2.101403 1.473312 1.474392 1.640560 1.601571 1.367335 1.461416 1.515895 1.231335 0.999670 1.129857 1.217654 1.346098 1.155604 1.033336 1.360418 1.417416 1.229530 1.364780 1.103688 1.830844 1.452141 1.437597 1.504142 1.944458 2.271019 1.770309 2.080928 1.297355 1.316932 1.555783 1.322837 1.301075 1.368661 1.272660 1.091709 1.317043 0.980853 1.290273 1.287725 1.019515 1.000566 1.153048 1.457716 1.332211 1.369353 1.508877 1.208985 1.266121 1.572688 1.416036 1.422747 1.643739 1.694616 1.365785 1.660871 1.261983 1.292389 1.352270 2.288270 1.646206 1.937409 2.357320 2.326698 2.605588 1.474810 2.515570 1.879141 2.166825 1.331991 2.331474 3.116218 2.298610 2.093235 2.323228 2.267683 2.335735 2.389778 2.405349 2.506081 2.428546 2.855282 2.798289 2.846731 2.918436 2.977659 2.975222 2.859521 2.798916 2.514155 2.780246 2.661469 2.574692 2.539188 2.594952 2.571418 2.599441 2.701489 2.539675 2.778611 2.647109 2.749303 3.606107 3.971838 3.436110 5.171238 57.405767 57.408341 57.391413 57.402862 57.397880 57.378658 57.381837 80.072220 80.072389 105.845321 4.569675933562D+02 PT1619.900S Thu Mar 8 09:12:27 2018 Mulliken charges: 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 O N N C C C C C C C H H H H H H H H H H H H H H -0.265279 -0.090338 -0.145973 -0.412228 -0.431364 -0.417429 -0.494396 0.254436 -0.626597 -0.642045 0.221099 0.232013 0.232257 0.221786 0.212256 0.237422 0.243229 0.234462 0.234746 0.234228 0.234718 0.282245 0.225230 0.225523 0.00000 -9.92054 -9.91996 -9.91964 -9.91566 -9.90383 -0.93588 -0.87427 -0.84884 -0.71144 -0.66032 -0.64323 -0.59689 -0.55064 -0.52411 -0.48592 -0.45224 -0.44047 -0.43052 -0.42251 -0.40763 -0.39645 -0.36097 -0.35805 -0.35279 -0.34526 -0.33011 -0.32863 -0.31899 -0.29579 -0.28327 -0.27082 -0.19945 -0.19520 -0.18050 -0.01513 0.06253 0.07347 0.07532 0.08296 0.09682 0.09969 0.10233 0.11867 0.12303 0.13392 0.14499 0.15131 0.16733 0.17378 0.17888 0.18803 0.19703 0.20420 0.20719 0.21717 0.22539 0.23842 0.23940 0.25225 0.26423 0.27321 0.28067 0.29488 0.30701 0.31551 0.31834 0.33180 0.33805 0.35570 0.37242 0.38920 0.39595 0.40566 0.44231 0.45331 0.45730 0.47460 0.50317 0.51526 0.52841 0.56509 0.62576 0.65176 0.67104 0.71694 0.77847 0.81800 0.83846 0.84262 0.87736 0.89504 0.90326 0.91632 0.93180 0.94668 0.97658 1.00754 1.04875 1.05958 1.08203 1.08491 1.10671 1.13047 1.14094 1.17139 1.19229 1.21979 1.23926 1.25153 1.37406 1.42112 1.52983 1.69107 22.41550 22.47652 22.52679 22.57588 22.57773 22.59842 22.66794 31.49312 31.51980 41.56573 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 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 -18.72150 -14.03108 -13.99616 -9.99258 -9.93642 -9.92054 -9.91996 -9.91964 -9.91566 -9.90383 -0.93588 -0.87427 -0.84884 -0.71144 -0.66032 -0.64323 -0.59689 -0.55064 -0.52411 -0.48592 -0.45224 -0.44047 -0.43052 -0.42251 -0.40763 -0.39645 -0.36097 -0.35805 -0.35279 -0.34526 -0.33011 -0.32863 -0.31899 -0.29579 -0.28327 -0.27082 -0.19945 -0.19520 -0.18050 -0.01513 0.06253 0.07347 0.07532 0.08296 0.09682 0.09969 0.10233 0.11867 0.12303 0.13392 0.14499 0.15131 0.16733 0.17378 0.17888 0.18803 0.19703 0.20420 0.20719 0.21717 0.22539 0.23842 0.23940 0.25225 0.26423 0.27321 0.28067 0.29488 0.30701 0.31551 0.31834 0.33180 0.33805 0.35570 0.37242 0.38920 0.39595 0.40566 0.44231 0.45331 0.45730 0.47460 0.50317 0.51526 0.52841 0.56509 0.62576 0.65176 0.67104 0.71694 0.77847 0.81800 0.83846 0.84262 0.87736 0.89504 0.90326 0.91632 0.93180 0.94668 0.97658 1.00754 1.04875 1.05958 1.08203 1.08491 1.10671 1.13047 1.14094 1.17139 1.19229 1.21979 1.23926 1.25153 1.37406 1.42112 1.52983 1.69107 22.41550 22.47652 22.52679 22.57588 22.57773 22.59842 22.66794 31.49312 31.51980 41.56573 0.58057 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.10345 0.00352 0.06104 0.02292 -0.00955 -0.03175 -0.00123 0.00229 0.00285 0.02374 -0.01830 0.00657 0.01147 -0.01852 0.02804 0.01498 0.00020 0.00481 -0.02848 0.01263 -0.01843 -0.00140 0.03620 0.00299 0.00316 0.00302 -0.00011 0.00083 -0.00183 -0.00007 -0.00452 0.00827 -0.00646 0.00597 -0.01419 -0.00887 -0.00691 -0.00338 -0.01293 0.00023 -0.01931 0.00947 0.00419 0.00053 0.00164 -0.00317 -0.00569 0.02555 0.01203 -0.01674 -0.00510 -0.01081 -0.00466 -0.00758 -0.02254 0.01631 0.00551 -0.01814 -0.00327 -0.00570 -0.01257 -0.01528 -0.01115 0.01629 -0.00877 -0.00288 -0.00471 -0.00460 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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 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 22 H 1S 2S 23 H 1S 2S 24 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 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13251 0.85922 0.96994 0.86581 1.31185 1.02704 1.04029 0.46679 0.22510 0.39927 1.15984 0.83030 0.87486 0.83173 0.86502 1.02400 1.00559 0.02862 0.25464 0.22110 1.15919 0.83114 0.82036 0.68416 0.95298 0.94015 1.18297 0.07270 0.04934 0.44042 1.17430 0.81434 0.74878 0.59464 0.84635 0.91046 0.88602 0.12829 0.15647 0.15136 1.17430 0.81434 0.74865 0.59647 0.88408 0.92483 0.83309 0.16819 0.17794 0.10422 1.17437 0.81417 0.73712 0.64121 0.79692 0.86715 0.95723 0.04090 0.10641 0.27683 1.17424 0.81416 0.72550 0.64119 0.85772 0.90060 0.92743 0.11499 0.16837 0.19727 1.17459 0.81416 0.78881 0.24759 0.87408 0.85973 0.73151 0.04186 0.02746 0.17078 1.17424 0.81442 0.73279 0.70822 0.96661 0.77594 0.94937 0.20795 0.07989 0.22160 1.17424 0.81438 0.73219 0.69835 0.80937 0.94039 0.94062 0.10794 0.19491 0.20341 0.51234 0.27048 0.51518 0.24712 0.51527 0.24859 0.51219 0.27311 0.51069 0.29309 0.51310 0.23556 0.50732 0.24389 0.50937 0.25963 0.51051 0.26109 0.51457 0.22445 0.51036 0.25954 0.50244 0.21419 0.51087 0.26962 0.51084 0.26936 Mulliken charges: 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 O N N C C C C C C C H H H H H H H H H H H H H H -0.297828 -0.095700 -0.133398 -0.411007 -0.426117 -0.412306 -0.521463 0.269441 -0.631037 -0.615798 0.217177 0.237700 0.236133 0.214691 0.196229 0.251336 0.248788 0.230993 0.228398 0.260987 0.230100 0.283364 0.219509 0.219807 0.00000 4.74109279e-01 1.15352933e+00 5.32222567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2051 2.9320 1.3528 3.4465 -51.0631 -65.2813 -62.0214 7.6520 -2.3241 0.7839 8.3921 -5.8260 -2.5661 7.6520 -2.3241 0.7839 16.8247 13.0633 5.8797 -5.9629 0.8942 4.5180 2.3656 -1.1617 4.0421 -4.4818 -2326.3330 -423.1272 -141.8820 -4.4154 44.1577 4.6235 -19.6315 22.7480 -16.9253 -467.0499 -447.6323 -91.1639 1.6635 3.1962 1.4407 0 -459.209623 2.847E-9 5.147E-5 6.2393471,-4.3314836,-1.9078635,5.6890739,-1.7279354,0.5828267 C01 [X(C7H14N2O1)] 0.4741093 1.1535293 0.5322226 @ 0.000019177 -0.000081877 0.000011011 0.000035204 0.000148280 -0.000235310 0.000032336 0.000090010 -0.000122311 -0.000049558 -0.000067502 0.000090967 -0.000041218 -0.000045461 0.000120871 0.000042242 -0.000116519 0.000078358 0.000002779 0.000065399 -0.000063675 -0.000026643 -0.000015048 0.000075332 0.000000321 -0.000009224 0.000016954 -0.000050022 -0.000012580 0.000004692 -0.000006522 -0.000011726 -0.000018722 -0.000000845 0.000022312 -0.000006231 0.000001871 0.000013916 -0.000034616 0.000014438 0.000016247 0.000007651 -0.000000486 0.000023109 0.000003638 -0.000015537 0.000019647 0.000009801 0.000007896 -0.000010565 0.000013363 -0.000014633 -0.000016154 0.000014195 0.000022480 -0.000001788 0.000012536 -0.000003698 -0.000003517 -0.000008745 -0.000001743 -0.000017778 0.000010223 0.000003722 0.000002188 0.000024111 0.000017888 0.000005063 0.000005661 0.000010553 0.000003565 -0.000009754 128.08769999999998 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000261747 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12671.inp" -scrdir="/scratch/" chk=000261747-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 000261747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000227 0.000064 0.077484 0.020928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.571277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 532.1573880818 128 296 128 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 24 24 24 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 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257091 0.000000 2.326227 4.962633 0.000000 5.214494 1.506391 6.276110 0.000000 5.114889 1.511207 5.704205 1.522125 0.000000 2.781218 1.491026 3.826553 2.535721 2.539409 0.000000 2.451226 2.459756 2.506143 3.818962 3.311208 1.537500 0.000000 1.274084 3.834913 1.394905 5.048342 4.666031 2.540075 1.534908 0.000000 3.696466 5.277700 1.468680 6.697253 5.898905 4.480074 2.955474 2.542646 0.000000 2.778725 6.282306 1.472707 7.515489 7.031321 5.010694 3.868801 2.472531 2.490065 0.000000 5.030134 2.244598 6.442920 1.099242 2.245863 2.693838 4.145210 5.123895 7.072876 7.544478 0.000000 6.138922 2.210804 7.145507 1.094357 2.278683 3.428510 4.656400 5.945696 7.481234 8.415880 1.850204 0.000000 5.992490 2.216546 6.264100 2.279203 1.094544 3.433156 3.929001 5.379974 6.214728 7.660068 3.168555 2.625119 0.000000 4.855073 2.248769 5.490493 2.245271 1.099863 2.697130 3.343003 4.481540 5.775876 6.725228 2.518557 3.168129 1.852163 0.000000 2.690236 2.186559 4.097904 2.705127 2.684457 1.114561 2.184630 2.773587 4.922975 5.116973 2.472997 3.745553 3.719818 2.432472 0.000000 2.721335 2.113217 4.097608 2.955740 3.409160 1.103592 2.174265 2.781923 4.904164 5.124996 2.975520 3.660910 4.287034 3.689635 1.784079 0.000000 3.180641 2.646381 2.807709 4.138010 3.704076 2.158065 1.107181 2.186188 2.896556 4.204172 4.659722 4.774341 4.113867 4.008363 3.087552 2.502398 0.000000 3.178197 2.699444 2.801334 3.968084 3.042816 2.174579 1.108509 2.182870 2.897812 4.197904 4.372728 4.840544 3.498925 2.893610 2.544874 3.088298 1.775264 0.000000 4.334761 5.986658 2.128249 7.339754 6.385037 5.215484 3.717504 3.267364 1.108358 2.772359 7.688527 8.173945 6.649223 6.116006 5.500100 5.763625 3.826478 3.387611 0.000000 3.944797 4.517356 2.131014 5.961031 5.082382 3.982349 2.465235 2.676265 1.098588 3.436768 6.466715 6.679627 5.280204 5.073784 4.553376 4.525581 2.234945 2.241911 1.787894 0.000000 4.326237 5.962190 2.128188 7.432599 6.729077 5.204798 3.714608 3.261814 1.108408 2.769965 7.853596 8.134218 6.998513 6.720548 5.768523 5.463975 3.385727 3.828621 1.791692 1.786898 0.000000 2.260480 6.281854 2.094978 7.380784 7.071614 4.882513 4.030331 2.499883 3.409516 1.100469 7.259075 8.303725 7.825745 6.727740 4.843865 4.861560 4.510740 4.506342 3.759446 4.220748 3.751761 0.000000 3.538939 6.919061 2.132279 8.116358 7.479283 5.689701 4.503845 3.205368 2.782219 1.107453 8.132983 9.065567 8.065089 7.047506 5.671838 5.953713 4.931637 4.589522 2.604761 3.781236 3.163809 1.802045 0.000000 3.541072 6.901687 2.131924 8.206399 7.779013 5.686245 4.504008 3.205896 2.771575 1.107384 8.297791 9.034795 8.357063 7.583500 5.941744 5.671567 4.596571 4.925029 3.150825 3.771927 2.590186 1.801895 1.798283 0.000000 C7H14N2O 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 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,6,4,5,8,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.1/rA:24O1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s6;s1s3s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.2930196 0.5452239 0.4888279 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= 3916 NPrTT= 19558 LenC2= 3675 LenP2D= 12745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.92D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -458.991788834811 -458.903438897128 0.088349937683 -459.134336530736 -0.230897633608 -459.154481957706 -0.020145426970 -459.197401144539 -0.042919186833 -459.208584739023 -0.011183594483 -459.209474548289 -0.000889809266 -459.209494838883 -0.000020290593 -459.209651668076 -0.000156829193 -459.209650431151 0.000001236925 -459.209651904559 -0.000001473408 -459.209651929155 -0.000000024596 -459.209651940745 -0.000000011589 -459.209651941497 -0.000000000752 -459.209651941539 -0.000000000042 -459.209651941546 -0.000000000006 -459.209651942 16 4.569674536433e+02 -2.134384753982e+03 6.860502603156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165229. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.11D+02 5.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 2.81D+01 2.03D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.15D-01 5.37D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 3.33D-05 6.34D-04. 32 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 2.04D-09 5.17D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 7.62D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.303 6.397 90.100 0.547 1.750 69.016 159.476 20.082 169.521 0.048 1.877 116.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.700S Thu Mar 8 09:15:48 2018 -18.72151 -14.03109 -13.99616 -9.99260 -9.93642 -9.92054 -9.91996 -9.91964 -9.91566 -9.90384 -0.93588 -0.87427 -0.84885 -0.71144 -0.66033 -0.64323 -0.59689 -0.55064 -0.52412 -0.48592 -0.45225 -0.44047 -0.43053 -0.42252 -0.40763 -0.39645 -0.36097 -0.35805 -0.35279 -0.34526 -0.33012 -0.32863 -0.31899 -0.29580 -0.28327 -0.27082 -0.19946 -0.19521 -0.18050 -0.01513 0.06254 0.07346 0.07531 0.08295 0.09681 0.09969 0.10233 0.11867 0.12303 0.13392 0.14498 0.15131 0.16732 0.17376 0.17888 0.18803 0.19703 0.20419 0.20717 0.21716 0.22539 0.23840 0.23940 0.25225 0.26423 0.27320 0.28065 0.29488 0.30702 0.31551 0.31835 0.33179 0.33804 0.35569 0.37242 0.38920 0.39595 0.40565 0.44229 0.45330 0.45723 0.47452 0.50315 0.51525 0.52839 0.56508 0.62574 0.65175 0.67104 0.71696 0.77850 0.81800 0.83850 0.84263 0.87738 0.89504 0.90326 0.91632 0.93179 0.94666 0.97658 1.00753 1.04873 1.05958 1.08204 1.08491 1.10671 1.13047 1.14094 1.17139 1.19228 1.21979 1.23924 1.25154 1.37405 1.42113 1.52983 1.69105 22.41549 22.47652 22.52678 22.57587 22.57773 22.59843 22.66793 31.49311 31.51980 41.56573 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 22 23 24 O N N C C C C C C C H H H H H H H H H H H H H H -0.297739 -0.095682 -0.133222 -0.410981 -0.426089 -0.412404 -0.521551 0.269173 -0.631055 -0.615779 0.217171 0.237688 0.236118 0.214694 0.196253 0.251364 0.248835 0.231042 0.228402 0.260992 0.230098 0.283378 0.219498 0.219795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.297739 -0.095682 -0.133222 0.043878 0.024724 0.035213 -0.041674 0.269173 0.088437 0.106892 0.00000 4.75792568e-01 1.21128291e+00 3.80598046e-01 1.18302564e+02 6.39690961e+00 9.01001443e+01 5.46854671e-01 1.74960515e+00 6.90162926e+01 -5.2547 -1.7409 -0.0006 -0.0005 -0.0004 15.9847 41.6262 52.7114 78.1912 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 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|A|A|A|A|A|A|A|A|A 41.3755 52.7079 78.1851 98.9845 111.0224 134.7159 174.2344 244.3329 251.2778 262.2465 363.5118 374.1213 417.9313 495.9292 554.6985 590.2241 703.3753 783.4281 792.6849 827.9745 839.8765 952.2101 974.2217 989.0613 1049.7115 1050.8456 1060.6879 1077.7565 1082.1112 1091.7027 1117.7168 1135.9630 1144.1370 1148.1667 1194.0870 1240.5484 1258.6685 1278.1207 1292.1261 1361.7403 1392.7597 1407.0505 1439.7659 1450.3445 1455.5391 1465.5545 1472.4964 1475.2746 1476.9331 1488.2335 1506.5082 1584.6846 2922.3915 2957.0221 2965.4943 2981.0006 3021.1429 3034.2972 3037.3583 3048.7578 3060.3237 3067.9360 3116.5569 3132.3284 3160.6697 3178.4558 2.2507 2.8142 1.4384 3.0830 3.0737 1.1142 2.1055 2.4795 3.0552 4.1480 3.5620 2.2656 2.8077 3.5577 2.7197 4.7165 3.6999 4.1550 1.3746 1.3614 3.5198 2.6170 1.2236 2.0355 1.7471 1.3872 1.3100 1.5014 2.1172 1.2221 1.6170 1.5060 1.3981 1.8919 1.3119 6.0807 3.3795 1.4451 1.2015 1.5273 2.4294 1.2115 1.1422 1.0943 1.1058 1.1117 1.0447 1.1093 1.1223 1.0462 1.2172 6.3165 1.0699 1.0386 1.0366 1.0603 1.1010 1.0966 1.1016 1.0515 1.0615 1.0940 1.0968 1.0932 1.1141 1.1152 0.0023 0.0046 0.0052 0.0178 0.0223 0.0119 0.0377 0.0872 0.1137 0.1681 0.2773 0.1868 0.2889 0.5155 0.4930 0.9681 1.0785 1.5025 0.5089 0.5499 1.4629 1.3981 0.6843 1.1732 1.1342 0.9025 0.8683 1.0275 1.4607 0.8582 1.1902 1.1450 1.0783 1.4695 1.1021 5.5135 3.1545 1.3909 1.1819 1.6687 2.7765 1.4132 1.3951 1.3562 1.3803 1.4068 1.3347 1.4225 1.4424 1.3653 1.6276 9.3457 5.3833 5.3506 5.3709 5.5516 5.9208 5.9486 5.9879 5.7584 5.8572 6.0668 6.2764 6.3194 6.5572 6.6382 4.1177 1.9724 0.2891 1.9322 4.5284 0.2362 2.7710 7.5166 0.4607 1.0103 18.3853 3.1159 1.8658 5.3024 1.4777 9.0474 9.6492 1.4147 5.3495 3.8069 5.4780 2.6844 11.5942 54.6556 5.9264 6.4182 2.8874 25.6856 7.7446 0.0581 18.4868 48.3959 0.8685 60.6007 1.7227 24.5857 13.2040 20.6926 0.7939 9.3911 103.1954 57.9342 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