Gaussian 09 GINC-KIMIK2070 CBGUSER 000229526 EM64L-G09RevD.01 5-Jan-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 118.0697 0 1 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5158.inp" -scrdir="/scratch/" chk=000229526.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 000229526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 22 8 4 17 18 5 7 8 6 10 11 9 12 13 14 15 16 19 20 21 1.3743 0.9955 1.2085 1.487 1.0189 1.0147 1.5507 1.5326 1.5441 1.5331 1.1092 1.1075 1.5264 1.1074 1.1118 1.1008 1.0985 1.0942 1.0957 1.0968 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 17 3 3 3 5 5 7 4 4 4 6 6 10 5 5 5 9 9 12 4 4 4 14 14 15 1 1 2 6 6 6 19 19 20 1 3 3 3 4 4 4 4 4 4 5 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 22 17 18 18 5 7 8 7 8 8 6 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 2 4 4 19 20 21 20 21 21 112.3065 111.8421 111.2468 108.2264 115.0168 108.3745 104.9784 110.1116 107.4361 110.8107 114.2962 108.994 108.9465 109.7428 109.5229 104.9148 111.3757 110.2989 110.3122 109.4613 109.6088 105.6206 110.7763 111.4105 112.1043 106.7886 107.2881 108.2319 119.4475 111.7088 128.7941 111.9082 110.9814 111.7267 107.3711 107.4697 107.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 22 22 17 17 17 18 18 18 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 7 7 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 2 4 5 7 8 5 7 8 6 10 11 6 10 11 6 10 11 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 9 12 13 9 12 13 9 12 13 19 20 21 19 20 21 19 20 21 -2.1606 -179.8213 60.7494 -175.5508 -57.1 -60.4074 63.2924 -178.2568 -52.9526 -176.1385 69.9103 -175.7271 61.0871 -52.8641 63.5037 -59.6821 -173.6333 50.4121 169.1363 -69.3993 177.0081 -64.2678 57.1966 -64.2707 54.4534 175.9178 -138.1469 44.4669 98.9739 -78.4123 -21.3534 161.2605 -172.9486 65.299 -50.9996 -50.1683 -171.9208 71.7807 64.5016 -57.2509 -173.5494 -59.1149 -179.0406 61.4538 63.1224 -56.8034 -176.309 178.5297 58.6039 -60.9017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3153 LenP2D= 11326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.69D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00284 0.00303 0.00353 0.00417 0.00550 0.01927 0.02082 0.03359 0.03567 0.04244 0.04762 0.04877 0.05241 0.05382 0.05508 0.05543 0.05734 0.05827 0.07237 0.08311 0.08717 0.12095 0.12275 0.13318 0.14101 0.15955 0.15996 0.16004 0.16015 0.16037 0.16048 0.16123 0.16477 0.16715 0.21818 0.22816 0.24806 0.25570 0.26608 0.27734 0.29577 0.29748 0.31545 0.32540 0.32547 0.32867 0.32964 0.33448 0.33633 0.33885 0.34111 0.34134 0.34237 0.34390 0.44575 0.45242 0.48542 0.50309 0.84988 RFO step: Lambda=-2.02581662D-07. 1 2 3 0.00143462 0.00000133 0.00000000 0.00000397 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 D46 D47 D48 D49 D50 2.64521 1.88110 2.36536 2.77900 1.93229 1.92909 2.98478 2.93573 2.89850 2.91622 2.09188 2.09801 2.91790 2.09416 2.09460 2.08340 2.08359 2.08947 2.09121 2.08886 2.09082 1.89929 2.01547 2.01229 2.01688 1.98275 1.91548 1.85944 1.90249 1.87605 1.92686 2.00722 1.90067 1.85568 1.91729 1.91001 1.86721 1.95806 1.90827 1.91665 1.91489 1.90726 1.85591 1.91937 1.94831 1.90056 1.91073 1.88339 1.90020 2.12168 1.95920 2.20162 1.93895 1.94251 1.93967 1.88117 1.87763 1.88112 -0.00440 -3.10850 1.61111 -2.53740 -0.45111 -0.81351 1.32116 -2.87573 -1.03982 3.08327 1.07686 3.10152 0.94143 -1.06499 1.01279 -1.14730 3.12947 0.97876 3.10314 -1.08158 -3.12273 -0.99835 1.10012 -1.06577 1.05861 -3.12611 -2.94876 0.23239 1.20326 -1.89877 -0.86987 2.31128 3.02965 0.90117 -1.12889 -1.10227 3.05243 1.02237 0.94282 -1.18566 3.06747 -1.05591 3.13090 1.03410 1.06879 -1.02759 -3.12439 3.09727 1.00090 -1.09591 -0.00012 -0.00001 0.00017 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00012 0.00022 0.00005 0.00007 0.00005 -0.00017 -0.00014 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00018 -0.00035 -0.00056 -0.00029 0.00011 -0.00023 -0.00002 0.00010 -0.00027 0.00033 0.00012 0.00003 0.00000 -0.00006 -0.00004 -0.00006 -0.00013 0.00004 0.00008 -0.00010 0.00009 0.00004 0.00003 -0.00009 0.00010 -0.00003 0.00011 -0.00012 -0.00014 0.00021 -0.00010 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00007 0.00061 -0.00420 -0.00417 -0.00392 -0.00267 -0.00264 -0.00239 0.00126 0.00123 0.00128 0.00141 0.00138 0.00143 0.00112 0.00109 0.00114 0.00017 0.00009 -0.00005 0.00022 0.00015 0.00000 0.00014 0.00007 -0.00007 0.00100 0.00157 0.00102 0.00159 0.00089 0.00146 0.00124 0.00143 0.00132 0.00132 0.00151 0.00140 0.00120 0.00139 0.00127 0.00042 0.00041 0.00039 0.00031 0.00031 0.00028 0.00035 0.00034 0.00032 -0.00020 -0.00001 0.00017 0.00018 0.00002 0.00000 -0.00016 -0.00002 -0.00011 0.00018 0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00017 -0.00032 -0.00038 -0.00007 0.00030 -0.00034 0.00004 0.00006 0.00016 -0.00023 0.00014 0.00016 0.00033 -0.00036 -0.00003 -0.00026 -0.00005 0.00002 0.00014 -0.00002 0.00000 -0.00008 -0.00024 -0.00007 0.00018 0.00017 0.00008 -0.00012 -0.00010 0.00004 0.00004 -0.00007 0.00007 0.00002 -0.00001 0.00002 -0.00003 -0.00020 0.00014 0.00139 0.00143 0.00099 0.00241 0.00244 0.00201 -0.00197 -0.00172 -0.00167 -0.00178 -0.00153 -0.00148 -0.00163 -0.00139 -0.00134 -0.00087 -0.00087 -0.00094 -0.00068 -0.00068 -0.00075 -0.00058 -0.00058 -0.00065 -0.00067 -0.00030 -0.00113 -0.00077 -0.00118 -0.00081 0.00117 0.00122 0.00123 0.00120 0.00125 0.00126 0.00066 0.00071 0.00072 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00006 -0.00017 -0.00016 -0.00018 -0.00023 0.00004 0.00030 0.00040 0.00007 0.00007 -0.00011 -0.00018 -0.00025 0.00020 0.00006 0.00001 0.00004 -0.00008 -0.00003 -0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00065 -0.00092 -0.00034 0.00042 -0.00057 0.00002 0.00015 -0.00010 0.00010 0.00026 0.00019 0.00033 -0.00042 -0.00007 -0.00032 -0.00018 0.00005 0.00022 -0.00012 0.00008 -0.00005 -0.00022 -0.00016 0.00028 0.00015 0.00020 -0.00024 -0.00023 0.00025 -0.00006 -0.00010 0.00006 0.00000 0.00002 0.00002 0.00000 -0.00013 0.00075 -0.00281 -0.00275 -0.00293 -0.00026 -0.00020 -0.00038 -0.00071 -0.00049 -0.00039 -0.00037 -0.00015 -0.00005 -0.00051 -0.00030 -0.00019 -0.00071 -0.00077 -0.00099 -0.00046 -0.00053 -0.00075 -0.00044 -0.00051 -0.00072 0.00033 0.00127 -0.00011 0.00082 -0.00029 0.00064 0.00241 0.00265 0.00255 0.00253 0.00276 0.00266 0.00186 0.00210 0.00200 0.00039 0.00040 0.00035 0.00026 0.00026 0.00022 0.00018 0.00018 0.00014 2.64498 1.88114 2.36566 2.77939 1.93236 1.92916 2.98466 2.93555 2.89824 2.91642 2.09193 2.09801 2.91794 2.09408 2.09457 2.08336 2.08360 2.08946 2.09119 2.08884 2.09079 1.89928 2.01482 2.01137 2.01655 1.98317 1.91491 1.85946 1.90265 1.87595 1.92696 2.00748 1.90086 1.85601 1.91687 1.90994 1.86689 1.95788 1.90832 1.91687 1.91477 1.90734 1.85587 1.91916 1.94815 1.90084 1.91088 1.88359 1.89996 2.12145 1.95945 2.20156 1.93885 1.94257 1.93967 1.88118 1.87765 1.88113 -0.00453 -3.10774 1.60830 -2.54015 -0.45404 -0.81377 1.32097 -2.87611 -1.04053 3.08278 1.07647 3.10115 0.94127 -1.06503 1.01228 -1.14760 3.12927 0.97805 3.10236 -1.08257 -3.12319 -0.99888 1.09937 -1.06621 1.05810 -3.12684 -2.94843 0.23366 1.20315 -1.89794 -0.87016 2.31193 3.03206 0.90382 -1.12634 -1.09975 3.05520 1.02504 0.94468 -1.18356 3.06947 -1.05551 3.13130 1.03445 1.06904 -1.02733 -3.12418 3.09745 1.00108 -1.09577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000029 0.004476 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.649163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 22 8 4 17 18 5 7 8 6 10 11 9 12 13 14 15 16 19 20 21 1.3998 0.9954 1.2517 1.4706 1.0225 1.0208 1.5795 1.5535 1.5338 1.5432 1.107 1.1102 1.5441 1.1082 1.1084 1.1025 1.1026 1.1057 1.1066 1.1054 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 8 4 4 17 3 3 3 5 5 7 4 4 4 6 6 10 5 5 5 9 9 12 4 4 4 14 14 15 1 1 2 6 6 6 19 19 20 1 3 3 3 4 4 4 4 4 4 5 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 22 17 18 18 5 7 8 7 8 8 6 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 2 4 4 19 20 21 20 21 21 108.8212 115.4778 115.2959 115.5588 113.6034 109.7492 106.5382 109.0049 107.4898 110.4012 115.0053 108.9001 106.3228 109.8528 109.4356 106.9832 112.1884 109.3357 109.8161 109.7154 109.2781 106.3361 109.972 111.6298 108.894 109.4768 107.9104 108.8737 121.5635 112.2537 126.1435 111.0935 111.2976 111.1346 107.7829 107.5804 107.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D46 D47 D48 D49 22 22 17 17 17 18 18 18 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 7 7 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 2 4 5 7 8 5 7 8 6 10 11 6 10 11 6 10 11 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 9 12 13 9 12 13 9 12 13 19 20 21 19 20 21 19 20 -0.2521 -178.1038 92.3098 -145.3824 -25.8465 -46.6107 75.6972 -164.767 -59.5775 176.6584 61.6993 177.704 53.9399 -61.0192 58.0285 -65.7357 179.3053 56.0788 177.7967 -61.9701 -178.919 -57.201 63.0322 -61.0642 60.6538 -179.1131 -168.9516 13.3151 68.9419 -108.7914 -49.8399 132.4268 173.5862 51.6334 -64.6805 -63.1557 174.8915 58.5777 54.0197 -67.9331 175.7531 -60.4991 179.3875 59.2494 61.2369 -58.8765 -179.0146 177.4605 57.3471 -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|-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 0 118.0697 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232121 0.000000 3.516301 2.869146 0.000000 2.417221 2.486577 1.487040 0.000000 3.277848 3.188491 2.562465 1.550692 0.000000 4.105402 3.162222 3.065557 2.590671 1.533141 0.000000 2.649477 3.687009 2.448907 1.532642 2.527463 3.920562 0.000000 1.374330 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0.24644 -0.01138 0.08322 0.83266 -0.71564 -2.11609 -0.21022 -0.55076 -0.60221 0.93478 0.30557 -0.21607 0.31919 0.05314 -0.09868 -0.02790 -0.07409 -0.06983 0.03793 0.08175 -0.05556 0.06436 -0.01457 0.00864 -0.00369 -0.00002 0.00000 0.00002 -0.00004 -0.00012 -0.00006 -0.00022 -0.00037 -0.00007 0.00033 0.00051 0.00264 0.04187 -0.04858 0.08175 0.02634 -0.08090 -0.05244 0.02730 0.01614 0.00035 -0.06150 0.08838 0.01519 0.09505 -0.03200 0.07634 0.09571 0.13173 -0.00044 0.07616 -0.11027 -0.08208 -0.04669 -0.00152 -0.01920 0.00234 -0.00258 0.01876 -0.01899 -0.02342 0.00272 0.00712 -0.02944 0.01905 0.01821 0.00096 0.06303 -0.10494 -0.07525 0.02261 -0.05583 -0.06133 0.01649 -0.02987 -0.02523 -0.01142 -0.02369 -0.03799 0.07850 0.01764 0.01418 -0.03283 0.01831 -0.01634 -0.01505 0.03642 -0.01067 -0.00047 -0.06252 -0.02342 0.01381 -0.01109 -0.10064 0.01816 -0.04030 -0.01052 -0.01018 -0.01862 -0.03277 -0.11319 -0.03569 -0.01767 0.11415 -0.06301 0.01040 0.27895 0.04220 -0.09630 0.12746 -0.12092 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0.53806 1.12315 -0.49188 1.98147 0.42108 -0.20763 -0.36021 0.11598 0.12007 0.28080 -0.15723 -0.12433 0.17607 0.15414 0.12729 -0.01709 -0.08642 0.07956 0.10385 -0.03396 0.04834 0.02167 -0.01674 0.01029 0.00035 -0.00008 0.00007 0.00040 0.00002 -0.00002 -0.00002 0.00001 0.00008 0.07696 0.10002 -0.01689 -0.02326 -0.05904 -0.01776 -0.15197 -0.11788 0.10610 0.02622 -0.00205 -0.06180 -0.03583 -0.02087 -0.04201 -0.05715 -0.07411 -0.04294 -0.02006 0.05245 -0.08640 0.04290 0.01088 0.00921 0.00632 -0.00257 0.01693 0.00600 0.19543 0.04909 -0.01382 0.00407 0.01886 -0.04982 0.01207 -0.01687 0.02312 0.02247 -0.01772 0.01430 0.00279 0.01736 -0.03266 -0.03096 -0.07276 0.03378 -0.01451 -0.06527 0.00637 -0.02244 -0.00420 -0.01367 -0.02407 -0.02727 0.01410 0.01892 -0.01225 -0.05731 0.03831 0.02051 0.08127 0.00976 -0.05832 -0.14854 -0.10338 -0.04564 -0.14119 0.10749 -0.14125 -0.19192 0.29367 0.14386 0.00342 0.22059 0.51617 0.32556 0.32930 -0.19363 -0.13476 0.43853 0.00688 0.26007 -0.46486 0.45596 -0.07969 0.03510 0.01438 -0.00906 -0.13826 0.30373 -0.29970 -0.03112 -0.22040 -0.55909 -0.06166 -0.14609 0.31751 0.44346 -0.01366 0.00755 0.00233 0.00337 0.00206 -0.00012 -0.00471 -0.02317 0.01643 0.00030 -0.00007 0.00006 -0.00067 0.00156 0.00002 0.00019 0.00003 0.00096 0.01111 -0.00430 -0.00815 -0.01041 -0.02057 -0.00413 -0.06756 -0.06020 0.05953 0.02432 0.00227 -0.02811 -0.02484 -0.03181 -0.02974 -0.03646 -0.04902 -0.02344 -0.01272 0.04851 -0.07497 0.03705 0.01077 0.01746 0.00537 0.02712 0.03372 0.03402 1.30437 0.36922 -0.17589 0.17476 0.28945 -0.54516 0.16176 -0.16073 0.14546 0.16332 -0.32144 -0.05000 -0.15405 0.17320 -0.30431 -0.19143 -0.31919 0.17684 -0.07872 -0.60415 0.18834 -0.22683 -0.06790 -0.14656 -0.11669 0.09574 -0.13245 -0.08131 0.20586 -0.33912 -0.03979 0.53231 0.50955 -0.10931 0.19243 0.08546 -0.19146 0.07823 -0.00050 0.24744 -0.12563 0.09647 -0.25986 0.07755 0.34266 -0.81161 -1.42781 -0.80246 -0.72369 0.12494 0.19721 -0.59015 -0.21334 -0.40922 -0.20303 -0.54911 -0.17826 0.26670 0.15921 0.26111 -0.13069 -0.13130 -0.56033 0.13764 -0.16925 -0.10211 -0.02713 0.15031 -0.36583 -0.37949 -0.00139 -0.04870 -0.07029 0.02814 -0.03052 -0.01913 -0.00497 0.00244 -0.00261 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13231 0.85943 0.95044 0.87589 1.18092 1.11254 1.17370 0.41872 0.32390 0.39061 1.13244 0.85922 0.97257 0.83197 1.11061 1.16092 1.14258 0.39055 0.30194 0.31437 1.15939 0.83098 0.84063 0.81288 1.20760 0.94545 0.91064 0.54875 0.15187 0.18096 1.17440 0.81397 0.73607 0.49855 0.89227 0.83772 0.82316 0.01996 0.05793 -0.05018 1.17431 0.81413 0.72552 0.62689 0.85179 0.91207 0.89565 0.04566 0.19912 0.16083 1.17425 0.81427 0.72102 0.60992 0.86943 0.91584 0.88590 0.06882 0.17367 0.13668 1.17421 0.81424 0.72561 0.69938 0.91603 0.90194 0.90877 0.20996 0.17996 0.19959 1.17463 0.81378 0.81241 0.22808 0.74757 0.91887 0.78140 0.14960 0.13197 0.10492 1.17422 0.81434 0.72566 0.68056 0.88229 0.92165 0.91545 0.15011 0.22540 0.21981 0.51169 0.28326 0.51305 0.27539 0.51488 0.30016 0.51048 0.24303 0.50903 0.24478 0.50940 0.25253 0.51531 0.28194 0.50471 0.20846 0.50962 0.23049 0.51525 0.27442 0.51460 0.26227 0.51460 0.27037 0.47117 0.15232 1.3519 -0.7520 -1.3322 2.0415 -56.1216 -52.5855 -57.2727 -4.3879 4.0875 -4.5044 -0.7950 2.7411 -1.9461 -4.3879 4.0875 -4.5044 -34.7716 2.4989 12.0391 -14.4000 14.4079 -2.9112 -2.3852 -0.1505 -7.0937 3.4691 -1038.4715 -412.3411 -299.6858 -48.6553 -22.1089 -47.8126 -44.6202 -33.3492 -22.8612 -224.2188 -233.8139 -122.3809 -8.9522 9.2404 -12.3797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315250 0.000000 3.662478 2.734149 0.000000 2.436837 2.486775 1.470581 0.000000 2.998308 3.437566 2.552924 1.579475 0.000000 3.661694 3.495677 3.133538 2.633785 1.543198 0.000000 2.855499 3.611681 2.473859 1.553523 2.550745 3.964038 0.000000 1.399783 1.251693 2.408184 1.533819 2.510680 3.029905 2.535211 0.000000 4.875244 4.997174 4.514763 3.995870 2.562310 1.544088 5.109123 4.486975 0.000000 2.711253 3.864395 3.480738 2.202915 1.106973 2.183375 2.723270 2.780821 2.836389 0.000000 3.980192 4.363404 2.782398 2.170943 1.110217 2.180417 2.742940 3.453487 2.758657 1.782111 0.000000 4.256755 3.476196 2.750957 2.815882 2.177611 1.108181 4.259768 3.296684 2.183292 3.093923 2.561885 0.000000 3.203129 2.995587 3.551356 2.924065 2.183982 1.108416 4.303567 2.721822 2.177820 2.511153 3.098007 1.774158 0.000000 3.171036 3.641087 2.697969 2.190646 3.517593 4.802983 1.102490 2.788193 6.069905 3.744014 3.754444 4.959930 5.031464 0.000000 2.564266 4.014802 3.440568 2.211767 2.782912 4.233493 1.102590 2.810005 5.226204 2.493477 3.088627 4.773539 4.451686 1.800501 0.000000 3.889939 4.509736 2.729469 2.179099 2.791545 4.248452 1.105702 3.486072 5.201220 3.071717 2.521095 4.462841 4.826920 1.785450 1.796391 0.000000 3.854339 2.298438 1.022523 2.121752 3.085560 3.212806 3.338033 2.465697 4.660088 4.024151 3.494931 2.627130 3.422435 3.445032 4.224078 3.728908 0.000000 4.507138 3.715809 1.020831 2.118401 2.749342 3.320009 2.869873 3.335271 4.473880 3.761693 2.571176 2.818227 3.997427 3.212272 3.868890 2.717898 1.728682 0.000000 5.562550 5.665870 4.636386 4.279360 2.833930 2.199711 5.236825 5.084944 1.106622 3.226797 2.574241 2.546073 3.106004 6.229017 5.439820 5.092506 4.915137 4.351627 0.000000 5.566450 5.412589 5.183959 4.823921 3.526785 2.201348 6.068170 5.124419 1.105379 3.839860 3.786726 2.533377 2.517083 6.971153 6.222819 6.209975 5.137460 5.163344 1.787080 0.000000 4.788239 5.379976 5.146725 4.339391 2.824636 2.200073 5.254682 4.722189 1.106414 2.649833 3.094651 3.110309 2.550215 6.269776 5.137497 5.396828 5.381743 5.189903 1.785608 1.786884 0.000000 0.995437 2.379372 4.362840 3.297701 3.853058 4.251994 3.787767 1.961977 5.446034 3.567314 4.888909 4.808679 3.569975 3.949160 3.497040 4.849311 4.363566 5.276331 6.245678 5.999377 5.336907 0.000000 1.9614952 1.1039299 1.0013677 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= 115 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3147 LenP2D= 11293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.78D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.773412281431 -440.880047034055 -0.106634752624 -440.987884115768 -0.107837081713 -440.200820761454 0.787063354314 -440.978802423264 -0.777981661810 -441.072042484990 -0.093240061726 -441.072794661339 -0.000752176348 -441.072922983141 -0.000128321802 -441.072937154300 -0.000014171159 -441.072937330079 -0.000000175779 -441.072937109517 0.000000220562 -441.072937468930 -0.000000359413 -441.072937492881 -0.000000023951 -441.072937502942 -0.000000010061 -441.072937503346 -0.000000000404 -441.072937503351 -0.000000000006 -441.072937503350 0.000000000001 -441.072937503 17 4.393402645294e+02 -2.016310808436e+03 6.430431699415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24074417. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31860132e-01 -2.95851073e-01 -5.24130408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013839933 0.000073781 -0.026393658 0.012805029 0.037481264 0.056937069 0.001752524 0.004451866 -0.001846947 -0.010946854 -0.000686570 0.003530639 0.004772122 0.001393468 -0.003925758 -0.001728314 0.005734790 0.003752371 -0.009215384 0.000841835 -0.004999899 -0.005985432 -0.034910891 -0.037747660 0.005164028 0.002497083 0.002437661 -0.000468268 0.001727902 0.000234924 -0.001240336 -0.002568701 0.001671668 -0.000030878 -0.001455958 0.000195501 0.001822440 -0.003076478 -0.001443005 -0.000935457 0.000868342 0.002303027 0.002126425 0.000421317 -0.001882185 0.006157449 -0.006275502 0.001584382 0.000117415 0.008800581 0.007047004 0.001190761 -0.014190199 -0.001643175 0.002609065 -0.006505211 -0.001760127 0.003914276 0.002632321 0.003733015 -0.001265982 0.003290444 -0.005499908 0.003225304 -0.000545482 0.003715063 0.056937069 0.011928653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.082487293266 -441.082512786636 -0.000025493370 -441.082509038470 0.000003748166 -441.082513190219 -0.000004151749 -441.082513336474 -0.000000146254 -441.082513341185 -0.000000004712 -441.082513341393 -0.000000000207 -441.082513341403 -0.000000000011 -441.082513341409 -0.000000000005 -441.082513341 9 4.389200365973e+02 -2.007361599605e+03 6.388405438033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24073807. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 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 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 -18.814934 -18.771024 -13.967902 -10.037323 -9.957562 -9.897976 -9.892767 -9.884008 -9.883272 -1.021562 -0.940539 -0.812379 -0.712870 -0.679273 -0.612541 -0.599664 -0.533815 -0.522577 -0.460539 -0.427964 -0.417916 -0.407434 -0.396337 -0.385472 -0.358570 -0.355655 -0.346279 -0.333315 -0.331680 -0.319566 -0.296127 -0.287514 -0.283805 -0.277719 -0.235649 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1.27005 1.39845 1.45052 1.64416 1.73052 22.40142 22.54347 22.59901 22.63815 22.65379 22.66861 31.51259 41.46116 41.54405 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 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 -18.81493 -18.77102 -13.96790 -10.03732 -9.95756 -9.89798 -9.89277 -9.88401 -9.88327 -1.02156 -0.94054 -0.81238 -0.71287 -0.67927 -0.61254 -0.59966 -0.53382 -0.52258 -0.46054 -0.42796 -0.41792 -0.40743 -0.39634 -0.38547 -0.35857 -0.35565 -0.34628 -0.33331 -0.33168 -0.31957 -0.29613 -0.28751 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0.18035 0.77736 -0.71857 0.22840 -0.24348 0.23615 -0.66139 0.29766 0.25215 -0.00306 0.19158 0.10044 -0.14479 -0.49110 -0.41993 -0.24329 0.15384 -0.14350 0.13895 -0.32689 0.40771 -0.00571 -0.04946 -0.05722 0.00216 -0.05755 -0.02619 -0.01383 0.00077 -0.00589 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13236 0.85937 0.95340 0.89162 1.23382 1.06572 1.14608 0.47650 0.28356 0.37613 1.13253 0.85915 0.97560 0.85672 1.05060 1.21248 1.11338 0.37514 0.38472 0.28197 1.15920 0.83125 0.81953 0.78248 1.20305 0.98994 0.91282 0.53289 0.23441 0.18259 1.17442 0.81398 0.73616 0.49521 0.87851 0.83389 0.82933 0.01346 0.04577 -0.05923 1.17435 0.81416 0.72646 0.63494 0.83913 0.90490 0.89808 0.05972 0.16919 0.16908 1.17428 0.81427 0.72261 0.61320 0.85824 0.90302 0.89714 0.05308 0.16618 0.15667 1.17427 0.81425 0.72755 0.69656 0.91087 0.89625 0.89615 0.21259 0.18583 0.17917 1.17470 0.81381 0.81032 0.26747 0.73313 0.88581 0.79373 0.18536 0.14475 0.07391 1.17426 0.81436 0.72436 0.69077 0.86991 0.91700 0.91264 0.14234 0.23035 0.21889 0.51184 0.27189 0.51247 0.29176 0.51246 0.28741 0.51495 0.27055 0.50907 0.25280 0.50934 0.26299 0.51030 0.28603 0.49149 0.19829 0.50136 0.23435 0.51076 0.28103 0.51105 0.26930 0.51070 0.27787 0.47281 0.14659 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 O O N C C C C C C H H H H H H H H H H H H H -0.418566 -0.242290 -0.648159 0.238501 -0.390006 -0.358684 -0.693477 0.117011 -0.694886 0.216269 0.195773 0.200133 0.214501 0.238136 0.227676 0.203667 0.310221 0.264290 0.208210 0.219653 0.211426 0.380598 0.00000 6.13066841e-01 -4.88294714e-02 -4.89091041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5583 -0.1241 -1.2431 1.9972 -57.1697 -51.5866 -58.3852 -3.6503 4.5549 -3.5296 -1.4558 4.1272 -2.6713 -3.6503 4.5549 -3.5296 -28.5531 17.8015 9.4640 -9.2275 10.2329 -5.3204 -1.0320 -1.9454 -7.2898 3.4155 -1048.3082 -398.0458 -315.7731 -34.9857 10.4413 -64.0629 -36.1638 -6.9395 -23.3244 -235.6216 -240.0506 -131.9120 -10.1274 22.1354 -6.9756 0 -441.0825133 4.121E-9 6.147E-5 -1.0823856,3.0684681,-1.9860825,-2.713906,3.3864517,-2.6241412 C01 [X(C6H13N1O2)] 0.6130668 -0.0488295 -0.489091 @ 0.000043386 -0.000013579 0.000133040 -0.000007488 0.000120148 0.000132513 -0.000133716 -0.000092645 0.000049178 0.000086648 0.000150928 -0.000038185 -0.000103595 -0.000070075 -0.000001371 0.000015670 0.000027667 0.000012977 -0.000019849 -0.000039972 0.000060749 -0.000052407 -0.000173621 -0.000263905 0.000018347 0.000004595 -0.000006518 0.000042622 -0.000007983 -0.000003871 0.000030810 0.000019168 -0.000022713 0.000011339 0.000015724 -0.000023730 0.000009158 -0.000001716 0.000026919 0.000014422 0.000011080 0.000011550 0.000017702 -0.000003849 -0.000005341 -0.000013342 0.000015799 -0.000031757 0.000015393 0.000016958 -0.000008227 0.000022423 0.000026604 -0.000028593 -0.000012724 0.000009959 0.000005817 0.000003813 -0.000009486 -0.000009019 0.000002632 -0.000005033 0.000021066 0.000008756 -0.000000670 -0.000010578 118.0697 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000229526 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5728.inp" -scrdir="/scratch/" chk=000229526-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 000229526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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| 0.000269 0.000074 0.024637 0.008372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.5185021502 116 268 116 36 36 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 22 22 22 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 0 118.0697 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315250 0.000000 3.662478 2.734149 0.000000 2.436838 2.486776 1.470581 0.000000 2.998309 3.437566 2.552924 1.579475 0.000000 3.661694 3.495677 3.133539 2.633785 1.543198 0.000000 2.855499 3.611680 2.473858 1.553522 2.550744 3.964038 0.000000 1.399784 1.251694 2.408183 1.533819 2.510680 3.029905 2.535210 0.000000 4.875243 4.997174 4.514763 3.995870 2.562310 1.544087 5.109122 4.486975 0.000000 2.711253 3.864394 3.480738 2.202914 1.106972 2.183374 2.723269 2.780820 2.836389 0.000000 3.980191 4.363403 2.782397 2.170942 1.110216 2.180417 2.742939 3.453487 2.758656 1.782111 0.000000 4.256755 3.476196 2.750957 2.815882 2.177611 1.108182 4.259768 3.296684 2.183292 3.093923 2.561885 0.000000 3.203129 2.995587 3.551356 2.924065 2.183982 1.108415 4.303566 2.721822 2.177820 2.511153 3.098007 1.774158 0.000000 3.171037 3.641088 2.697969 2.190646 3.517593 4.802983 1.102490 2.788193 6.069906 3.744014 3.754444 4.959931 5.031464 0.000000 2.564266 4.014802 3.440568 2.211767 2.782912 4.233493 1.102590 2.810005 5.226204 2.493477 3.088626 4.773539 4.451686 1.800501 0.000000 3.889939 4.509737 2.729469 2.179100 2.791545 4.248453 1.105702 3.486072 5.201220 3.071718 2.521095 4.462842 4.826920 1.785450 1.796391 0.000000 3.854340 2.298439 1.022524 2.121752 3.085560 3.212807 3.338033 2.465697 4.660087 4.024150 3.494930 2.627131 3.422435 3.445032 4.224078 3.728908 0.000000 4.507139 3.715809 1.020832 2.118401 2.749342 3.320010 2.869873 3.335271 4.473880 3.761693 2.571176 2.818228 3.997427 3.212272 3.868891 2.717899 1.728682 0.000000 5.562549 5.665870 4.636386 4.279360 2.833930 2.199710 5.236825 5.084944 1.106622 3.226797 2.574241 2.546073 3.106004 6.229017 5.439819 5.092506 4.915137 4.351627 0.000000 5.566449 5.412588 5.183959 4.823920 3.526785 2.201347 6.068169 5.124419 1.105379 3.839860 3.786726 2.533376 2.517082 6.971154 6.222819 6.209975 5.137460 5.163344 1.787080 0.000000 4.788238 5.379976 5.146726 4.339391 2.824636 2.200072 5.254682 4.722190 1.106414 2.649833 3.094652 3.110309 2.550215 6.269777 5.137497 5.396828 5.381743 5.189904 1.785608 1.786884 0.000000 0.995437 2.379372 4.362839 3.297701 3.853058 4.251994 3.787767 1.961977 5.446034 3.567314 4.888908 4.808679 3.569976 3.949160 3.497040 4.849311 4.363566 5.276331 6.245677 5.999377 5.336907 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:9,7,6,5,8,4,3,1,2/CRV:5.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s2s4;s6;s5;s5;s6;s6;s7;s7;s7;s3;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9614951 1.1039300 1.0013677 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= 3240 NPrTT= 16159 LenC2= 3147 LenP2D= 11293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.78D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.785649407611 -440.887997885829 -0.102348478219 -440.971471167141 -0.083473281311 -440.191317388064 0.780153779076 -440.997855210847 -0.806537822782 -441.080325105507 -0.082469894660 -441.082190669968 -0.001865564462 -441.082494103714 -0.000303433746 -441.082517158570 -0.000023054856 -441.082520386313 -0.000003227743 -441.082519804219 0.000000582094 -441.082520594104 -0.000000789885 -441.082520608250 -0.000000014147 -441.082520619956 -0.000000011706 -441.082520620681 -0.000000000725 -441.082520620709 -0.000000000028 -441.082520620719 -0.000000000010 -441.082520621 17 4.389199932500e+02 -2.007361450918e+03 6.388404348969e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24074003. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24074004. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 9.25D+01 4.87D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 2.25D+01 1.16D+00. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 2.58D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 6.44D-06 3.29D-04. 29 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 4.09D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 1.42D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.155 -2.139 77.309 -0.407 -1.347 76.975 106.094 -9.404 123.578 3.071 -6.473 145.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532S Fri Jan 5 10:26:34 2018 -18.81494 -18.77103 -13.96790 -10.03733 -9.95756 -9.89797 -9.89277 -9.88401 -9.88327 -1.02157 -0.94054 -0.81238 -0.71287 -0.67927 -0.61254 -0.59967 -0.53382 -0.52258 -0.46054 -0.42797 -0.41792 -0.40743 -0.39634 -0.38548 -0.35857 -0.35566 -0.34628 -0.33332 -0.33168 -0.31957 -0.29613 -0.28751 -0.28380 -0.27772 -0.23565 -0.17441 -0.05391 0.03168 0.07032 0.09047 0.10496 0.11672 0.12150 0.12823 0.13911 0.14632 0.16248 0.16802 0.17614 0.17772 0.19243 0.19633 0.20138 0.20827 0.22300 0.23910 0.24382 0.25775 0.26709 0.27953 0.29167 0.30394 0.31709 0.32848 0.36164 0.37823 0.39915 0.40965 0.41973 0.43188 0.45468 0.47320 0.48089 0.51125 0.53662 0.53924 0.60160 0.61205 0.63716 0.68785 0.69350 0.72565 0.76974 0.80342 0.82720 0.85653 0.88630 0.90191 0.94984 0.97839 0.99244 1.01108 1.03595 1.05213 1.06163 1.08542 1.09746 1.14229 1.15254 1.19856 1.21978 1.24225 1.27006 1.39844 1.45053 1.64415 1.73050 22.40141 22.54347 22.59901 22.63815 22.65379 22.66861 31.51259 41.46115 41.54404 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 O O N C C C C C C H H H H H H H H H H H H H -0.418553 -0.242227 -0.648152 0.238615 -0.390036 -0.358671 -0.693496 0.116834 -0.694925 0.216270 0.195791 0.200134 0.214507 0.238145 0.227677 0.203668 0.310234 0.264269 0.208218 0.219652 0.211438 0.380607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.037946 -0.242227 -0.073648 0.238615 0.022024 0.055970 -0.024006 0.116834 -0.055616 0.00000 -5.97086899e-01 1.15236514e-01 -4.97701889e-01 7.91553114e+01 -2.13946909e+00 7.73092634e+01 -4.07313280e-01 -1.34723384e+00 7.69751921e+01 -15.5245 -6.9943 -0.0001 0.0005 0.0006 8.0361 54.7078 60.5150 87.6025 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 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