Gaussian 09 GINC-KIMIK2063 CBGUSER 000210008 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.1655609999999 0 1 AuxInfo=1/0/N:11,12,8,9,10,13,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.1,11.4,12.1/rA:26SS1P4OOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9629.inp" -scrdir="/scratch/" chk=000210008.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 000210008 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 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 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 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 R25 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 10 3 4 5 8 9 13 26 13 11 14 15 12 16 17 13 18 19 20 21 22 23 24 25 2.2725 1.8986 2.0664 1.7385 1.7512 1.4956 1.492 1.3986 0.996 1.2354 1.5301 1.1078 1.1027 1.5271 1.107 1.1061 1.512 1.1011 1.1019 1.1065 1.1033 1.1033 1.1061 1.1035 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 3 1 1 1 2 2 4 3 3 13 4 4 4 11 11 14 5 5 5 12 12 16 1 1 1 13 13 18 8 8 8 20 20 21 9 9 9 23 23 24 6 6 7 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 10 2 4 5 4 5 5 8 9 26 11 14 15 14 15 15 12 16 17 16 17 17 13 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 10 10 95.4913 118.4372 97.5136 102.3026 118.3777 116.1334 100.7857 119.0908 121.0076 109.3852 111.2513 109.0771 103.3274 112.233 111.7436 108.8038 107.6827 109.5856 106.9531 112.1036 111.7895 108.5815 108.6733 109.047 109.2113 110.6024 110.6142 108.6647 109.6024 110.6707 111.4044 108.2376 108.5951 108.247 109.6123 110.8858 110.8929 108.1932 108.5007 108.6806 122.8158 109.804 127.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 26 26 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 18 18 19 19 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 10 10 10 4 4 4 5 5 5 8 8 8 9 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 4 5 13 18 19 8 8 8 9 9 9 11 14 15 12 16 17 7 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 7 6 7 6 7 176.9992 -54.9322 47.8919 -174.2913 65.0698 -53.5395 -173.7369 -45.6272 82.1456 123.9237 -6.609 -135.8354 -93.2546 31.0832 146.7048 -139.5755 -17.3923 100.1271 -0.3715 179.4627 -175.1702 -55.8669 64.6199 62.2941 -178.4026 -57.9158 -60.2479 59.0553 179.5421 -176.4361 -57.0476 63.7896 62.9517 -177.6599 -56.8226 -59.2396 60.1489 -179.0139 178.1351 -2.0402 -62.1911 117.6336 58.2525 -121.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 5982 LenP2D= 17993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.14D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00297 0.00318 0.00376 0.00396 0.00415 0.00685 0.01113 0.01304 0.01710 0.04700 0.04863 0.04985 0.05386 0.05444 0.05509 0.05560 0.05727 0.05814 0.06439 0.07216 0.11014 0.11151 0.11600 0.11711 0.12129 0.13841 0.13901 0.14224 0.14654 0.15433 0.15918 0.15976 0.16004 0.16024 0.16057 0.16103 0.16404 0.18116 0.19795 0.20487 0.21192 0.22005 0.22273 0.24658 0.24901 0.25314 0.25616 0.26965 0.27994 0.29575 0.29769 0.30589 0.31436 0.31666 0.32838 0.32941 0.32969 0.33014 0.33043 0.33136 0.33298 0.33327 0.33345 0.33380 0.33447 0.33543 0.33595 0.34437 0.45553 0.48440 0.91704 RFO step: Lambda=-2.04781294D-08. 1 2 3 0.00202030 0.00000197 0.00000000 0.00000127 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 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 4.31515 3.58644 3.90424 3.27682 3.30813 2.82680 2.82287 2.64703 1.88177 2.35716 2.89069 2.09223 2.08300 2.89255 2.09288 2.08382 2.85990 2.08077 2.08299 2.09067 2.08421 2.08579 2.09032 2.08583 2.08536 1.66568 2.04407 1.71709 1.82466 2.08022 2.03063 1.71103 2.07539 2.07199 1.90959 1.96182 1.89698 1.78531 1.95073 1.95367 1.90765 1.95917 1.89903 1.79261 1.94730 1.95048 1.90859 1.90074 1.90350 1.90849 1.92938 1.93010 1.89139 1.90910 1.93385 1.94354 1.89483 1.88712 1.89416 1.90935 1.93754 1.94822 1.88682 1.88729 1.89292 2.14504 1.91337 2.22477 -3.11961 -0.86820 0.88785 -2.97421 1.20205 -0.86337 -2.74184 -0.51492 1.68970 1.71715 -0.56647 -2.80538 -1.31823 0.85048 2.86665 -1.41599 0.74799 2.76959 -0.00968 3.12592 -3.01914 -0.93083 1.17925 1.12539 -3.06949 -0.95941 -1.02121 1.06709 -3.10601 -3.04320 -0.96236 1.15189 1.10312 -3.09922 -0.98497 -1.03985 1.04100 -3.12794 3.09805 -0.04988 -1.09418 2.04107 1.00052 -2.14741 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 0.00003 -0.00003 -0.00006 0.00004 0.00003 0.00001 0.00006 0.00000 0.00011 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00010 -0.00003 -0.00015 0.00010 0.00010 -0.00008 0.00008 0.00008 -0.00004 -0.00005 0.00000 -0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00007 -0.00008 0.00005 0.00011 0.00006 -0.00007 0.00010 -0.00004 -0.00003 -0.00013 0.00000 0.00012 0.00001 -0.00001 0.00004 0.00001 0.00005 -0.00010 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00006 -0.00007 -0.00006 0.00014 0.00012 0.00011 0.00017 0.00102 0.00115 0.00106 -0.00068 -0.00078 -0.00076 -0.00050 -0.00048 -0.00062 -0.00079 -0.00075 -0.00078 -0.00067 -0.00064 -0.00073 -0.00004 -0.00047 -0.00031 -0.00030 -0.00040 -0.00031 -0.00030 -0.00040 -0.00032 -0.00030 -0.00041 -0.00016 -0.00021 -0.00016 -0.00008 -0.00013 -0.00008 -0.00011 -0.00015 -0.00011 -0.00110 -0.00156 -0.00117 -0.00163 -0.00112 -0.00158 -0.00009 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00017 0.00009 0.00012 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00007 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00006 0.00007 -0.00012 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00008 -0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00019 -0.00024 -0.00020 0.00057 0.00062 0.00060 0.00012 -0.00004 -0.00002 -0.00024 -0.00014 -0.00012 -0.00081 -0.00079 -0.00078 0.00042 0.00048 0.00051 -0.00009 -0.00009 -0.00010 -0.00010 -0.00014 -0.00014 -0.00013 -0.00017 -0.00012 -0.00012 -0.00016 -0.00013 -0.00011 -0.00009 -0.00025 -0.00022 -0.00021 -0.00027 -0.00025 -0.00023 -0.00072 -0.00072 -0.00077 -0.00077 -0.00081 -0.00082 -0.00018 -0.00002 -0.00002 -0.00008 0.00007 0.00004 0.00006 0.00008 0.00001 0.00008 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00016 -0.00020 -0.00006 0.00022 0.00009 -0.00005 0.00006 0.00008 -0.00003 -0.00008 -0.00006 0.00002 0.00003 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 -0.00007 0.00009 0.00001 -0.00001 0.00009 -0.00007 0.00005 -0.00016 -0.00001 0.00010 0.00006 -0.00002 0.00003 0.00000 0.00006 -0.00011 0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00008 -0.00009 -0.00003 0.00012 -0.00007 -0.00013 -0.00004 0.00159 0.00177 0.00166 -0.00056 -0.00082 -0.00079 -0.00074 -0.00062 -0.00075 -0.00161 -0.00154 -0.00156 -0.00025 -0.00016 -0.00022 -0.00013 -0.00056 -0.00042 -0.00040 -0.00054 -0.00045 -0.00043 -0.00057 -0.00044 -0.00042 -0.00056 -0.00030 -0.00031 -0.00025 -0.00033 -0.00035 -0.00029 -0.00039 -0.00040 -0.00034 -0.00182 -0.00228 -0.00194 -0.00241 -0.00193 -0.00239 4.31497 3.58643 3.90422 3.27674 3.30820 2.82685 2.82293 2.64712 1.88177 2.35724 2.89067 2.09224 2.08299 2.89252 2.09287 2.08382 2.85986 2.08078 2.08297 2.09067 2.08422 2.08578 2.09032 2.08582 2.08538 1.66584 2.04388 1.71703 1.82487 2.08031 2.03057 1.71110 2.07547 2.07196 1.90951 1.96176 1.89700 1.78534 1.95080 1.95364 1.90762 1.95916 1.89902 1.79253 1.94739 1.95049 1.90857 1.90083 1.90343 1.90854 1.92922 1.93009 1.89149 1.90916 1.93383 1.94357 1.89483 1.88718 1.89405 1.90936 1.93754 1.94817 1.88681 1.88727 1.89300 2.14494 1.91334 2.22488 -3.11968 -0.86833 0.88781 -2.97262 1.20382 -0.86171 -2.74240 -0.51574 1.68892 1.71641 -0.56709 -2.80613 -1.31983 0.84894 2.86509 -1.41624 0.74783 2.76937 -0.00981 3.12536 -3.01956 -0.93123 1.17871 1.12494 -3.06992 -0.95998 -1.02165 1.06667 -3.10657 -3.04350 -0.96267 1.15164 1.10278 -3.09957 -0.98526 -1.04023 1.04060 -3.12828 3.09623 -0.05216 -1.09613 2.03867 0.99859 -2.14981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.006931 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.426596e-08 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 R25 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 10 3 4 5 8 9 13 26 13 11 14 15 12 16 17 13 18 19 20 21 22 23 24 25 2.2835 1.8979 2.066 1.734 1.7506 1.4959 1.4938 1.4007 0.9958 1.2474 1.5297 1.1072 1.1023 1.5307 1.1075 1.1027 1.5134 1.1011 1.1023 1.1063 1.1029 1.1038 1.1062 1.1038 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 3 1 1 1 2 2 4 3 3 13 4 4 4 11 11 14 5 5 5 12 12 16 1 1 1 13 13 18 8 8 8 20 20 21 9 9 9 23 23 24 6 6 7 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 10 2 4 5 4 5 5 8 9 26 11 14 15 14 15 15 12 16 17 16 17 17 13 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 10 10 95.4363 117.1168 98.3821 104.5451 119.1878 116.3464 98.0349 118.9109 118.7161 109.4113 112.4041 108.689 102.2908 111.7684 111.9371 109.3003 112.2524 108.8066 102.7087 111.5721 111.7542 109.3539 108.9042 109.0624 109.3484 110.5451 110.5866 108.3686 109.3836 110.8016 111.3568 108.5657 108.1242 108.5273 109.3974 111.0131 111.6248 108.107 108.1335 108.4565 122.9015 109.6278 127.4697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 26 26 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 18 18 19 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 3 3 10 10 10 4 4 4 5 5 5 8 8 8 9 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 4 5 13 18 19 8 8 8 9 9 9 11 14 15 12 16 17 7 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 7 6 7 6 -178.7405 -49.7442 50.87 -170.4095 68.8726 -49.4676 -157.0956 -29.5029 96.8129 98.3855 -32.4564 -160.7364 -75.5289 48.7287 164.247 -81.13 42.8569 158.6859 -0.5547 179.1021 -172.9841 -53.3328 67.5661 64.4798 -175.8689 -54.97 -58.5113 61.14 -177.9611 -174.3628 -55.139 65.9985 63.2039 -177.5723 -56.4348 -59.5789 59.6448 -179.2176 177.5053 -2.8577 -62.692 116.9449 57.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 231.1655609999999 AuxInfo=1/0/N:11,12,8,9,10,13,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.1,11.4,12.1/rA:26SS1P4OOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.729220 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S|26 H 1S|2S 0.74117 1.22716 0.97981 1.00709 1.09881 0.89370 1.78746 1.81005 1.79438 0.21316 0.20938 0.21189 0.54530 0.84469 0.64255 0.44447 0.90997 0.52322 0.74115 1.22721 0.97907 1.00884 1.08293 0.93328 1.79559 1.80296 1.79423 0.21242 0.21119 0.21247 0.64801 0.74199 0.63297 0.67901 0.87964 0.65318 0.74240 1.22707 0.95685 1.02438 1.02087 0.61347 1.83024 1.82708 1.82839 0.16463 0.16657 0.16485 0.56010 0.51332 0.55151 0.57176 0.36587 0.31127 1.13250 0.85932 0.94423 0.94923 1.08429 1.01067 1.28294 0.36557 0.32580 0.50575 1.13248 0.85936 0.93962 0.95686 1.19585 1.11814 1.06694 0.44095 0.36689 0.40528 1.13237 0.85938 0.95523 0.88735 1.07180 1.25504 1.11771 0.28406 0.49999 0.34904 1.13255 0.85914 0.98058 0.84632 1.20697 1.02113 1.14905 0.33001 0.35499 0.32699 1.17447 0.81423 0.75198 0.59685 0.73804 0.90194 0.92259 0.08624 0.15961 0.09094 1.17447 0.81426 0.75176 0.59580 0.84006 0.76323 0.96026 0.11096 0.06183 0.14683 1.17424 0.81420 0.71619 0.81844 0.87002 0.96925 0.83843 0.08794 0.26205 0.13656 1.17424 0.81441 0.72908 0.66829 0.92256 0.93208 0.86187 0.20456 0.22115 0.10590 1.17423 0.81439 0.72849 0.67006 0.91408 0.89360 0.90857 0.19605 0.16001 0.18423 1.17466 0.81400 0.81166 0.20413 0.91490 0.72916 0.78722 0.10169 0.15024 0.06867 0.51049 0.26605 0.51421 0.25005 0.50893 0.25583 0.51560 0.26860 0.49862 0.17514 0.49776 0.17833 0.50631 0.28015 0.50843 0.26005 0.50936 0.25676 0.50626 0.28045 0.50872 0.26189 0.50847 0.25789 0.47094 0.14348 1.6470 0.7245 4.9370 5.2546 -94.2276 -92.6963 -110.9128 -0.9409 -4.9584 -3.3848 5.0513 6.5826 -11.6339 -0.9409 -4.9584 -3.3848 -4.7097 17.0084 153.5871 25.9501 32.9425 110.7374 -1.7103 5.5132 51.5596 -5.4670 -2821.3866 -1208.5345 -1342.5520 -31.6366 -127.8458 57.5196 -18.6462 176.8172 -7.2178 -676.7991 -731.8912 -432.9578 -5.8648 60.7870 21.4495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:11,12,8,9,4,5,3,2;10,13,6,7,1/E:(1,2)(3,4)(5,6);/CRV:8.1;2.3,4.1,5.1/rA:26S1S1POOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712617 0.000000 2.283478 2.066035 0.000000 3.061943 3.281697 1.734017 0.000000 3.207285 3.247042 1.750587 2.630582 0.000000 4.056056 7.420387 5.455337 5.247589 5.275534 0.000000 2.998093 6.700572 5.103708 5.406903 5.415312 2.327268 0.000000 4.477999 3.586264 2.784328 1.495880 3.543737 6.599447 6.877775 0.000000 4.086412 3.537013 2.794437 4.032258 1.493799 6.252529 6.198195 4.780865 0.000000 1.897864 5.048983 3.104402 3.114576 3.290454 2.382569 2.478515 4.582206 4.430264 0.000000 5.409816 4.133842 3.426560 2.514331 3.478480 7.193211 7.747712 1.529690 4.497202 5.313018 0.000000 3.930828 4.232511 3.491120 4.924860 2.511201 5.973275 5.591027 5.937288 1.530670 4.397417 5.881454 0.000000 2.784487 6.350670 4.518778 4.588631 4.636892 1.400750 1.247355 6.041924 5.581668 1.513394 6.799324 5.211021 0.000000 4.673721 3.056622 2.921351 2.127168 4.013248 7.343524 7.314667 1.107162 5.070103 5.180347 2.195889 6.190110 6.622689 0.000000 4.944125 4.559010 3.634518 2.038301 4.404519 6.596062 7.034274 1.102276 5.741230 4.811030 2.194266 6.835212 6.165043 1.802095 0.000000 4.496101 2.928151 2.888412 4.237191 2.127125 7.170075 6.928803 4.746282 1.107502 5.166624 4.448443 2.194557 6.389258 4.811461 5.798464 0.000000 4.980268 4.452466 3.637963 4.566553 2.042588 6.568940 6.846432 5.166983 1.102710 4.990647 4.577192 2.193187 6.110714 5.588746 6.085052 1.803325 0.000000 2.485821 5.220076 3.265713 2.672494 3.642334 2.678458 3.168058 4.018641 4.985081 1.101096 4.862805 5.224858 2.161573 4.705096 4.029173 5.641635 5.479413 0.000000 2.490595 5.060890 3.053466 3.191550 2.638133 2.638090 3.198946 4.585878 3.703823 1.102269 5.000509 3.742561 2.162981 5.283491 4.942961 4.580017 4.099941 1.786717 0.000000 6.424299 4.841606 4.430485 3.457290 4.555079 8.179292 8.775116 2.165011 5.474485 6.351191 1.106334 6.903657 7.824423 2.558548 2.519883 5.313837 5.491119 5.818837 6.076445 0.000000 5.521025 4.878370 3.764821 2.735005 3.425042 6.663670 7.526500 2.180524 4.517737 5.049274 1.102918 5.859717 6.468867 3.110149 2.556262 4.714255 4.415922 4.574250 4.607175 1.793712 0.000000 5.356134 3.573504 3.165921 2.853625 3.015931 7.474808 7.864139 2.188142 3.737192 5.477525 1.103754 5.198421 6.980651 2.527179 3.113623 3.530342 3.809484 5.239983 5.055906 1.789407 1.791184 0.000000 4.973748 4.894682 4.473204 5.940888 3.455580 6.927322 6.517608 6.849522 2.165912 5.479849 6.660604 1.106150 6.208180 7.047557 7.794537 2.548452 2.525156 6.323531 4.795444 7.627161 6.657574 5.868331 0.000000 3.909243 5.024978 3.880507 5.086587 2.748708 5.171183 5.000125 6.234054 2.184702 3.954551 6.198028 1.103773 4.565494 6.642583 7.018968 3.112698 2.548914 4.860132 3.194681 7.262944 5.995400 5.655911 1.789078 0.000000 3.330946 3.775544 3.235762 4.837214 2.841686 5.955966 5.159783 5.927267 2.192193 4.224654 6.129695 1.103526 4.978861 6.040594 6.811792 2.538055 3.115503 5.091877 3.833451 7.153814 6.243056 5.491858 1.789179 1.790897 0.000000 4.753673 8.261150 6.346911 6.197378 6.191149 0.995788 2.411700 7.559231 7.084619 3.257156 8.185779 6.659617 1.969985 8.276509 7.526468 8.013252 7.407277 3.585056 3.562790 9.167811 7.654864 8.463870 7.559405 5.805018 6.598868 0.000000 0.6821229 0.3184958 0.2855783 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= 171 171 171 171 173 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 6009 LenP2D= 18064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1673.38571646778 -1672.83339598579 0.552320481993 -1673.52205805035 -0.688662064561 -1673.49689731175 0.025160738599 -1673.76903980088 -0.272142489133 -1673.80035253340 -0.031312732523 -1673.81316794578 -0.012815412374 -1673.81601576257 -0.002847816793 -1673.81633220748 -0.000316444913 -1673.81633884692 -0.000006639437 -1673.81634077530 -0.000001928380 -1673.81639098438 -0.000050209076 -1673.81639096110 0.000000023276 -1673.81639117689 -0.000000215785 -1673.81639147150 -0.000000294610 -1673.81639149280 -0.000000021304 -1673.81639149476 -0.000000001958 -1673.81639149488 -0.000000000119 -1673.81639149490 -0.000000000027 -1673.81639149492 -0.000000000013 -1673.81639149 20 1.668136641964e+03 -6.359741906075e+03 1.817833209079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.47972885e-01 2.85035067e-01 1.94236035e+00 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 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000076639 0.000056774 -0.000142672 0.000141818 0.000069259 0.000088388 -0.000239993 -0.000349926 0.000070582 -0.000135265 -0.000054469 0.000029089 0.000744985 0.000689304 0.000264835 -0.000153896 0.000958263 0.002658405 -0.010568221 -0.005325438 -0.012236042 0.000059354 -0.000005923 -0.000129831 -0.000551819 -0.000442993 -0.000205089 0.000985635 0.000290716 0.000607502 0.000021564 -0.000071954 -0.000011107 -0.000014456 -0.000001800 0.000005182 0.009282041 0.003990633 0.008977886 -0.000009042 0.000070443 -0.000080353 -0.000061058 0.000015159 0.000101426 0.000048986 -0.000006711 0.000021261 -0.000026670 0.000007106 0.000033105 -0.000003484 -0.000076832 -0.000014330 0.000120372 0.000132748 -0.000093427 0.000021933 -0.000023915 -0.000009673 0.000014602 0.000014270 -0.000007493 -0.000009919 -0.000002370 0.000007914 -0.000019969 -0.000014223 -0.000006850 0.000011158 -0.000001483 0.000013298 -0.000023240 0.000018483 0.000017071 0.000287945 0.000064878 0.000040921 0.012236042 0.002490997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1673.81891793138 -1673.81893062269 -0.000012691315 -1673.81893023031 0.000000392382 -1673.81893074345 -0.000000513141 -1673.81893075042 -0.000000006964 -1673.81893075404 -0.000000003619 -1673.81893075415 -0.000000000109 -1673.81893075421 -0.000000000067 -1673.81893075422 -0.000000000005 -1673.81893075 9 1.668091809879e+03 -6.379592925609e+03 1.827810705201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S|26 H 1S|2S 0.74116 1.22717 0.97981 1.00705 1.09614 0.89762 1.78771 1.80725 1.79700 0.21317 0.20982 0.21150 0.54800 0.80816 0.67580 0.44404 0.85319 0.59372 0.74114 1.22721 0.97904 1.00891 1.08197 0.93376 1.79442 1.80259 1.79581 0.21260 0.21127 0.21220 0.63346 0.73668 0.65329 0.64227 0.87940 0.69118 0.74239 1.22708 0.95689 1.02429 1.01635 0.61639 1.83020 1.82741 1.82825 0.16453 0.16641 0.16506 0.56234 0.51873 0.54722 0.55728 0.36314 0.31389 1.13249 0.85933 0.94313 0.95065 1.11107 0.97503 1.29518 0.39489 0.29363 0.51497 1.13251 0.85931 0.94489 0.95023 1.25935 1.07471 1.03938 0.47469 0.34331 0.37752 1.13238 0.85938 0.95560 0.88820 1.06427 1.24101 1.13731 0.27650 0.48357 0.37245 1.13257 0.85912 0.98140 0.85192 1.21557 1.02630 1.12543 0.35445 0.32984 0.33844 1.17448 0.81424 0.75270 0.59422 0.76971 0.84306 0.94705 0.08454 0.14046 0.12759 1.17447 0.81425 0.75119 0.59888 0.89531 0.70315 0.96587 0.11873 0.03557 0.20129 1.17425 0.81420 0.71626 0.81683 0.86181 0.94969 0.86533 0.08338 0.24184 0.15857 1.17423 0.81442 0.72895 0.66875 0.89906 0.92954 0.89032 0.16447 0.21665 0.15096 1.17423 0.81442 0.72840 0.66956 0.89672 0.88575 0.93585 0.16355 0.14563 0.22812 1.17468 0.81400 0.81150 0.21298 0.90117 0.74718 0.77251 0.10165 0.13741 0.08341 0.51022 0.25661 0.51407 0.25243 0.50942 0.25700 0.51425 0.25303 0.49884 0.17295 0.49787 0.18298 0.50625 0.27865 0.50774 0.25775 0.50874 0.25474 0.50648 0.27465 0.50836 0.26673 0.50764 0.24864 0.47095 0.14273 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 25 26 S S P O O O O C C C C C C H H H H H H H H H H H H H 0.101693 -0.237199 0.572144 -0.470377 -0.455891 -0.410661 -0.215048 -0.248036 -0.258700 -0.682162 -0.637348 -0.642223 0.243515 0.233167 0.233495 0.233580 0.232720 0.328215 0.319147 0.215104 0.234508 0.236519 0.218878 0.224912 0.243726 0.386321 0.00000 3.59089066e-01 4.86757986e-01 1.59563134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9127 1.2372 4.0557 4.3373 -95.0482 -91.8917 -107.3058 -1.3751 -4.6837 -6.5731 3.0337 6.1902 -9.2239 -1.3751 -4.6837 -6.5731 -45.6904 39.1204 88.8077 24.7355 45.3807 85.4579 -10.3693 8.2507 30.7209 -3.2192 -2829.2677 -1279.4834 -958.9872 -167.7743 -46.5534 -60.7562 -19.2206 222.9397 0.1480 -727.9683 -659.2046 -382.1405 -29.8260 79.9270 -19.2730 0 -1673.8189308 4.958E-9 1.402E-5 2.2554918,4.6022619,-6.8577537,-1.0223349,-3.4822024,-4.8869493 C01 [X(C6H13O4P1S2)] 0.3590891 0.486758 1.5956313 @ 0.000028764 0.000011245 0.000011320 -0.000008251 -0.000000570 -0.000014604 -0.000025041 0.000014564 0.000008025 0.000001026 -0.000010108 0.000009701 0.000001229 0.000001092 -0.000000156 -0.000005083 0.000006089 0.000018517 -0.000044126 -0.000003046 -0.000028288 0.000002508 0.000001941 -0.000001135 0.000008726 -0.000017421 -0.000013341 -0.000012244 -0.000005267 -0.000010061 0.000002446 0.000006323 -0.000004393 -0.000014168 0.000005192 0.000009434 0.000074489 -0.000004515 0.000042342 -0.000002438 0.000005704 0.000002057 0.000000929 0.000000382 0.000006614 -0.000004804 -0.000002268 -0.000007413 -0.000001608 0.000000964 -0.000007467 -0.000005586 0.000005503 -0.000001387 -0.000007495 0.000001444 0.000004159 0.000002567 -0.000003061 0.000004930 0.000000950 -0.000004461 0.000004291 -0.000001453 -0.000002325 0.000002643 0.000001195 -0.000003755 -0.000014626 0.000006772 -0.000003167 -0.000004940 0.000003378 0.000001993 -0.000017613 -0.000002681 -0.000002470 0.000001393 231.1655609999999 AuxInfo=1/0/N:11,12,8,9,4,5,3,2;10,13,6,7,1/E:(1,2)(3,4)(5,6);/CRV:8.1;2.3,4.1,5.1/rA:26S1S1POOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210008 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13O4PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1655609999999 0 1 AuxInfo=1/0/N:11,12,8,9,4,5,3,2;10,13,6,7,1/E:(1,2)(3,4)(5,6);/CRV:8.1;2.3,4.1,5.1/rA:26S1S1POOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10640.inp" -scrdir="/scratch/" chk=000210008-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 000210008 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 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 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 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| 0.000236 0.000064 0.096986 0.033685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.128553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.8714298679 180 400 180 64 64 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 26 26 26 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 0 0 231.1655609999999 AuxInfo=1/0/N:11,12,8,9,4,5,3,2;10,13,6,7,1/E:(1,2)(3,4)(5,6);/CRV:8.1;2.3,4.1,5.1/rA:26S1S1POOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712618 0.000000 2.283479 2.066035 0.000000 3.061943 3.281697 1.734016 0.000000 3.207285 3.247042 1.750588 2.630582 0.000000 4.056056 7.420388 5.455338 5.247589 5.275534 0.000000 2.998092 6.700573 5.103709 5.406903 5.415313 2.327268 0.000000 4.478000 3.586264 2.784329 1.495880 3.543737 6.599448 6.877775 0.000000 4.086412 3.537013 2.794437 4.032258 1.493799 6.252529 6.198195 4.780865 0.000000 1.897864 5.048984 3.104403 3.114576 3.290454 2.382569 2.478515 4.582206 4.430265 0.000000 5.409817 4.133842 3.426561 2.514331 3.478480 7.193211 7.747713 1.529690 4.497203 5.313018 0.000000 3.930829 4.232511 3.491121 4.924861 2.511202 5.973275 5.591027 5.937289 1.530670 4.397418 5.881455 0.000000 2.784486 6.350669 4.518778 4.588631 4.636891 1.400750 1.247355 6.041923 5.581668 1.513393 6.799324 5.211022 0.000000 4.673722 3.056622 2.921351 2.127169 4.013248 7.343524 7.314667 1.107162 5.070103 5.180347 2.195890 6.190110 6.622688 0.000000 4.944125 4.559010 3.634518 2.038301 4.404519 6.596062 7.034274 1.102275 5.741230 4.811029 2.194266 6.835212 6.165043 1.802095 0.000000 4.496101 2.928151 2.888412 4.237191 2.127125 7.170074 6.928803 4.746283 1.107501 5.166624 4.448444 2.194557 6.389257 4.811461 5.798464 0.000000 4.980268 4.452466 3.637963 4.566553 2.042589 6.568940 6.846432 5.166984 1.102710 4.990647 4.577192 2.193186 6.110714 5.588746 6.085052 1.803324 0.000000 2.485821 5.220077 3.265714 2.672494 3.642334 2.678458 3.168058 4.018641 4.985081 1.101096 4.862805 5.224859 2.161573 4.705097 4.029173 5.641635 5.479413 0.000000 2.490595 5.060891 3.053467 3.191551 2.638133 2.638090 3.198946 4.585878 3.703823 1.102270 5.000509 3.742561 2.162981 5.283492 4.942961 4.580016 4.099941 1.786718 0.000000 6.424300 4.841605 4.430485 3.457290 4.555079 8.179293 8.775116 2.165012 5.474486 6.351190 1.106334 6.903657 7.824422 2.558548 2.519883 5.313837 5.491119 5.818837 6.076445 0.000000 5.521025 4.878369 3.764821 2.735004 3.425041 6.663670 7.526500 2.180524 4.517738 5.049273 1.102917 5.859717 6.468866 3.110148 2.556262 4.714255 4.415922 4.574249 4.607175 1.793712 0.000000 5.356134 3.573504 3.165921 2.853624 3.015930 7.474808 7.864139 2.188142 3.737192 5.477524 1.103754 5.198421 6.980650 2.527178 3.113623 3.530342 3.809483 5.239983 5.055905 1.789407 1.791184 0.000000 4.973748 4.894683 4.473204 5.940888 3.455581 6.927322 6.517608 6.849523 2.165912 5.479850 6.660605 1.106150 6.208180 7.047557 7.794537 2.548452 2.525156 6.323531 4.795444 7.627161 6.657574 5.868331 0.000000 3.909242 5.024978 3.880508 5.086587 2.748708 5.171183 5.000125 6.234054 2.184702 3.954551 6.198029 1.103772 4.565494 6.642583 7.018968 3.112698 2.548914 4.860132 3.194680 7.262944 5.995400 5.655911 1.789078 0.000000 3.330946 3.775544 3.235762 4.837214 2.841686 5.955966 5.159783 5.927267 2.192192 4.224655 6.129696 1.103527 4.978860 6.040595 6.811793 2.538055 3.115503 5.091877 3.833451 7.153815 6.243056 5.491858 1.789179 1.790896 0.000000 4.753672 8.261150 6.346911 6.197378 6.191149 0.995787 2.411699 7.559231 7.084618 3.257156 8.185780 6.659618 1.969985 8.276509 7.526468 8.013252 7.407277 3.585056 3.562790 9.167811 7.654864 8.463869 7.559405 5.805018 6.598868 0.000000 C6H13O4PS2 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 0 0 231.1655609999999 AuxInfo=1/0/N:11,12,8,9,4,5,3,2;10,13,6,7,1/E:(1,2)(3,4)(5,6);/CRV:8.1;2.3,4.1,5.1/rA:26S1S1POOOO1CCCCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s1;s8;s9;s6s7s10;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6821229 0.3184957 0.2855782 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= 6786 NPrTT= 32187 LenC2= 6009 LenP2D= 18064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1673.39151291009 -1672.83906249214 0.552450417951 -1673.51603299484 -0.676970502709 -1673.63961946220 -0.123586467351 -1673.76282594595 -0.123206483758 -1673.81498307332 -0.052157127370 -1673.81677542784 -0.001792354517 -1673.81869476715 -0.001919339305 -1673.81883439373 -0.000139626582 -1673.81884064386 -0.000006250135 -1673.81893607239 -0.000095428532 -1673.81893577548 0.000000296919 -1673.81893636245 -0.000000586973 -1673.81893655759 -0.000000195138 -1673.81893661419 -0.000000056604 -1673.81893661700 -0.000000002806 -1673.81893661730 -0.000000000306 -1673.81893661731 -0.000000000003 -1673.81893661731 -0.000000000008 -1673.81893661731 -0.000000000001 -1673.81893662 20 1.668091729995e+03 -6.379593018756e+03 1.827810922275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.17D-15 1.23D-09 XBig12= 3.83D+02 8.24D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.17D-15 1.23D-09 XBig12= 2.45D+02 2.92D+00. 78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 1.26D+00 2.90D-01. 78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 4.52D-04 2.00D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 5.09D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 1.06D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.23D-09 XBig12= 1.67D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.118 -5.429 125.643 9.408 -9.795 123.347 349.990 -33.728 212.389 30.746 -50.209 264.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1031S 2017-12-11T20:18:41.000+01:00 -88.11272 -88.07247 -76.49941 -18.82698 -18.80381 -18.80322 -18.78588 -10.05972 -9.96544 -9.96435 -9.95663 -9.89807 -9.89759 -7.71252 -7.67294 -6.46985 -5.73612 -5.73205 -5.72079 -5.69935 -5.68568 -5.68530 -4.68654 -4.68588 -4.68526 -1.03441 -0.96505 -0.95571 -0.93418 -0.75123 -0.71350 -0.69118 -0.67993 -0.64554 -0.59571 -0.57061 -0.55598 -0.50931 -0.46980 -0.46334 -0.44489 -0.43515 -0.42958 -0.42499 -0.41667 -0.38997 -0.38732 -0.37184 -0.36856 -0.35486 -0.35269 -0.34773 -0.33726 -0.33243 -0.32141 -0.29841 -0.29272 -0.29150 -0.26263 -0.25863 -0.25058 -0.22902 -0.22233 -0.21848 -0.10909 -0.06743 -0.04035 -0.03099 -0.02921 0.00848 0.03787 0.06898 0.08636 0.08773 0.09843 0.10229 0.11349 0.11455 0.13521 0.15416 0.15796 0.15952 0.16385 0.17391 0.17689 0.18167 0.18404 0.19316 0.19881 0.22250 0.23344 0.24501 0.25589 0.26065 0.26899 0.27638 0.28609 0.29219 0.30080 0.30317 0.32264 0.32813 0.34447 0.35822 0.37332 0.39711 0.42051 0.43560 0.46449 0.47201 0.48965 0.49518 0.54443 0.56869 0.57544 0.59316 0.59769 0.60638 0.62375 0.64117 0.65082 0.65658 0.67309 0.72707 0.75287 0.78657 0.78874 0.79901 0.81870 0.82813 0.84275 0.86589 0.87137 0.88422 0.90285 0.93525 0.97006 0.98675 1.01135 1.04170 1.06476 1.07147 1.07560 1.08435 1.09503 1.10666 1.11466 1.14216 1.21422 1.22792 1.25965 1.51314 1.53959 1.62364 1.62795 4.60464 4.66832 4.72034 5.11279 5.12131 5.13351 5.13875 5.19432 5.23034 6.24808 7.28526 7.33115 22.35429 22.45815 22.46941 22.58027 22.60231 22.61125 41.42130 41.42859 41.48208 41.49511 166.61022 191.47607 191.55840 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 25 26 S S P O O O O C C C C C C H H H H H H H H H H H H H 0.101674 -0.236969 0.571430 -0.470382 -0.455883 -0.410665 -0.215055 -0.247789 -0.258282 -0.681929 -0.637543 -0.642249 0.243522 0.233136 0.233494 0.233513 0.232642 0.328203 0.319069 0.215128 0.234530 0.236569 0.218854 0.224905 0.243763 0.386317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O O O C C C C C C 0.101674 -0.236969 0.571430 -0.470382 -0.455883 -0.024349 -0.215055 0.218840 0.207873 -0.034657 0.048684 0.045272 0.243522 0.00000 -1.21109849e-01 -4.31011940e-01 1.64683517e+00 1.82118030e+02 -5.42928932e+00 1.25642933e+02 9.40817642e+00 -9.79522801e+00 1.23346593e+02 -11.3887 -2.5716 -0.0003 0.0013 0.0022 16.1765 19.7852 32.9347 34.4664 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 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|A|A|A|A|A|A 17.7145 32.7659 34.4164 48.9073 59.6037 68.3325 80.5296 91.5802 128.8209 140.9960 154.8645 169.7474 193.9513 224.4538 238.8623 248.7973 312.9361 344.4902 365.6985 391.4916 427.6855 447.9573 498.4327 539.2472 563.2445 625.3705 630.3478 667.9057 727.9574 798.3584 798.5013 846.1422 857.8703 869.9816 901.5445 1008.2781 1017.1172 1048.0623 1090.1706 1091.8573 1137.8049 1140.6061 1145.4309 1226.9209 1270.1031 1270.4964 1319.6579 1350.2284 1354.1598 1394.3599 1395.6450 1428.0304 1459.3905 1460.8114 1462.1896 1464.4091 1476.5866 1478.1277 1666.5303 2990.4052 2990.9506 2998.6609 3004.8615 3044.8858 3077.3816 3080.4827 3085.8078 3090.2405 3107.6454 3112.3279 3115.7063 3518.0928 5.8029 6.2023 3.8898 3.0404 4.6254 3.5851 2.8368 4.2779 4.4072 5.2473 7.6988 2.8848 4.0854 3.3837 1.5364 1.3264 5.9339 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