Gaussian 09 GINC-KIMIK2033 CBGUSER 000252327 EM64L-G09RevD.01 7-Feb-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 108.0963 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31976.inp" -scrdir="/scratch/" chk=000252327.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252327 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 4 7 10 5 8 11 4 6 9 12 13 14 6 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5524 1.5431 1.534 1.1168 1.5439 1.5338 1.1167 1.5405 1.5415 1.5332 1.1179 1.1057 1.105 1.5323 1.1064 1.1057 1.1061 1.1051 1.0951 1.0951 1.0953 1.0951 1.0954 1.0951 1.0953 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 7 1 1 1 5 5 8 4 4 4 6 6 9 1 1 1 3 3 13 2 2 2 6 6 15 3 3 3 5 5 17 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 5 8 11 8 11 11 6 9 12 9 12 12 3 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.2668 111.6083 108.3614 109.4855 108.5737 108.4711 110.1789 111.6764 108.3341 109.5267 108.4879 108.5601 109.9464 110.7078 108.5283 110.7239 108.4601 108.403 111.6029 109.8814 109.6898 109.8998 109.7993 105.8033 111.7303 109.8415 109.655 109.882 109.7206 105.8411 110.7863 109.9691 110.0567 110.0165 109.9565 105.9446 111.7455 111.2771 111.4051 107.4683 107.4564 107.257 111.2932 111.387 111.7765 107.2314 107.4899 107.429 111.8021 111.3294 111.3255 107.3924 107.3553 107.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 7 7 7 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 2 2 2 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 5 8 11 5 8 11 5 8 11 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 6 15 16 6 15 16 6 15 16 22 23 24 22 23 24 22 23 24 1 13 14 1 13 14 1 13 14 5 17 18 5 17 18 5 17 18 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 -55.6456 -177.6023 62.8892 -177.5646 60.4787 -59.0298 63.0605 -58.8962 -178.4047 57.0952 -65.0789 179.0092 -179.7388 58.0871 -57.8248 -61.4811 176.3448 60.4328 57.4189 177.5609 -62.796 -64.9496 55.1923 174.8355 176.7289 -63.1292 56.514 56.353 -65.8569 178.2284 179.5739 57.364 -58.5507 -62.0875 175.7026 59.7879 177.4677 -62.9228 57.266 55.1363 174.7457 -65.0655 -63.1574 56.4521 176.6408 -57.3515 64.812 -179.2024 179.9895 -57.847 58.1387 61.1311 -176.7054 -60.7197 56.7319 -65.1027 178.55 179.3814 57.5467 -58.8005 -61.7928 176.3726 60.0253 60.9891 -178.891 -59.0807 -61.2163 58.9035 178.7138 179.9233 -59.9569 59.8534 -57.1382 64.6687 -179.015 65.0484 -173.1447 -56.8284 -178.9759 -57.169 59.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4013 LenP2D= 14334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.79D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00317 0.00327 0.00437 0.00459 0.00557 0.01772 0.01843 0.03462 0.03567 0.03595 0.03943 0.04399 0.04637 0.04686 0.04746 0.04792 0.04819 0.05270 0.05355 0.05410 0.05454 0.05517 0.05538 0.05546 0.05645 0.05960 0.07339 0.08167 0.08298 0.08401 0.09077 0.09855 0.13118 0.14780 0.15560 0.15829 0.15904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16122 0.16286 0.16782 0.18733 0.19161 0.26543 0.27080 0.27494 0.28110 0.28548 0.28949 0.29061 0.29170 0.30741 0.31788 0.31896 0.32275 0.32863 0.32998 0.33043 0.33105 0.33148 0.33409 0.33709 0.34198 0.34211 0.34223 0.34229 0.34231 0.34232 0.34328 0.35190 RFO step: Lambda=-4.50125720D-07. 1 2 0.00109707 0.00000090 0.00000070 0.00000007 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 R26 R27 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.94644 2.93372 2.92132 2.10495 2.93325 2.92063 2.10508 2.92506 2.92566 2.91649 2.10289 2.10198 2.09632 2.91810 2.09997 2.09480 2.09981 2.09479 2.09350 2.09118 2.08699 2.09106 2.08702 2.09352 2.09296 2.09113 2.09085 1.93073 1.96905 1.86964 1.92115 1.88013 1.88986 1.92737 1.96902 1.87050 1.92361 1.87938 1.89069 1.91407 1.94822 1.88079 1.94846 1.87844 1.89112 1.97926 1.89979 1.90768 1.89928 1.91476 1.85916 1.96572 1.89731 1.90836 1.90851 1.92085 1.85994 1.94884 1.89796 1.91887 1.90974 1.92320 1.86305 1.93149 1.93204 1.95949 1.87770 1.88318 1.87690 1.93182 1.96018 1.93132 1.87644 1.87825 1.88277 1.93162 1.94262 1.94469 1.87956 1.87995 1.88271 -0.93374 -3.09500 1.10866 -3.09435 1.02758 -1.05195 1.11087 -1.05038 -3.12991 0.96752 -1.14920 3.10985 -3.12776 1.03871 -0.98543 -1.07062 3.09585 1.07171 1.00227 3.08249 -1.10303 -1.16362 0.91660 3.01427 3.06846 -1.13451 0.96316 0.95696 -1.16084 3.09829 -3.13899 1.02639 -0.99766 -1.07993 3.08545 1.06140 3.06771 -1.11807 0.98706 0.90439 3.00179 -1.17627 -1.14769 0.94971 3.05483 -0.96625 1.15076 -3.10466 -3.13497 -1.01796 1.00980 1.07374 -3.09244 -1.06468 0.95232 -1.15665 3.09256 3.12090 1.01194 -1.02204 -1.08914 3.08508 1.05111 1.07306 -3.12062 -1.01831 -1.07623 1.01328 3.11559 3.14138 -1.05230 1.05001 -0.97662 1.12546 -3.11439 1.13479 -3.04631 -1.00298 -3.11093 -1.00884 1.03449 -0.00012 0.00007 0.00008 -0.00001 0.00007 0.00009 -0.00001 0.00004 0.00005 0.00011 -0.00004 -0.00002 -0.00001 0.00010 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00012 0.00001 0.00010 -0.00002 0.00001 0.00000 -0.00012 0.00002 0.00011 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00003 -0.00010 -0.00004 0.00002 -0.00005 0.00001 0.00000 0.00002 0.00003 -0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00007 -0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00004 0.00004 0.00007 0.00004 0.00007 0.00003 0.00004 0.00005 0.00006 -0.00005 -0.00005 0.00002 0.00004 0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00001 0.00003 0.00004 -0.00005 0.00004 -0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00005 -0.00002 0.00004 -0.00006 0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00007 0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00006 -0.00002 0.00006 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00005 -0.00012 -0.00010 -0.00007 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0.00001 -0.00020 -0.00034 -0.00023 -0.00044 0.00014 0.00026 0.00005 -0.00174 -0.00140 -0.00169 -0.00196 -0.00162 -0.00191 -0.00248 -0.00215 -0.00243 0.00085 0.00087 0.00080 0.00051 0.00054 0.00047 0.00054 0.00056 0.00050 -0.00077 -0.00046 -0.00041 -0.00041 -0.00010 -0.00005 -0.00057 -0.00026 -0.00022 0.00007 -0.00005 0.00026 -0.00027 -0.00040 -0.00009 0.00002 -0.00011 0.00021 0.00049 0.00009 0.00019 0.00036 -0.00004 0.00006 0.00051 0.00011 0.00021 2.94603 2.93382 2.92157 2.10497 2.93336 2.92090 2.10509 2.92518 2.92586 2.91678 2.10281 2.10191 2.09624 2.91845 2.09987 2.09469 2.09968 2.09472 2.09341 2.09103 2.08690 2.09091 2.08697 2.09342 2.09282 2.09099 2.09071 1.93101 1.96837 1.86926 1.92195 1.88015 1.88980 1.92740 1.96829 1.87027 1.92454 1.87939 1.89065 1.91419 1.94837 1.88070 1.94857 1.87817 1.89107 1.97934 1.89986 1.90764 1.89912 1.91483 1.85915 1.96561 1.89727 1.90845 1.90850 1.92079 1.86009 1.94921 1.89757 1.91886 1.90951 1.92328 1.86321 1.93141 1.93214 1.95927 1.87760 1.88313 1.87726 1.93196 1.95991 1.93128 1.87677 1.87816 1.88272 1.93134 1.94280 1.94474 1.87951 1.87992 1.88283 -0.93396 -3.09592 1.10835 -3.09532 1.02589 -1.05302 1.11062 -1.05135 -3.13027 0.96733 -1.14929 3.10976 -3.12805 1.03852 -0.98561 -1.07052 3.09605 1.07191 1.00193 3.08204 -1.10310 -1.16443 0.91567 3.01372 3.06720 -1.13588 0.96217 0.95686 -1.16083 3.09809 -3.13933 1.02616 -0.99810 -1.07979 3.08571 1.06144 3.06597 -1.11948 0.98537 0.90243 3.00016 -1.17818 -1.15018 0.94756 3.05240 -0.96540 1.15163 -3.10386 -3.13446 -1.01743 1.01027 1.07428 -3.09187 -1.06418 0.95155 -1.15711 3.09215 3.12050 1.01184 -1.02209 -1.08971 3.08482 1.05089 1.07313 -3.12067 -1.01805 -1.07650 1.01288 3.11550 3.14140 -1.05240 1.05022 -0.97613 1.12555 -3.11420 1.13515 -3.04635 -1.00292 -3.11042 -1.00874 1.03470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000035 0.006837 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.419918e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 4 7 10 5 8 11 4 6 9 12 13 14 6 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5592 1.5525 1.5459 1.1139 1.5522 1.5455 1.114 1.5479 1.5482 1.5433 1.1128 1.1123 1.1093 1.5442 1.1113 1.1085 1.1112 1.1085 1.1078 1.1066 1.1044 1.1065 1.1044 1.1078 1.1075 1.1066 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 7 1 1 1 5 5 8 4 4 4 6 6 9 1 1 1 3 3 13 2 2 2 6 6 15 3 3 3 5 5 17 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 5 8 11 8 11 11 6 9 12 9 12 12 3 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.6227 112.8181 107.1224 110.0739 107.7234 108.281 110.4299 112.8163 107.1715 110.2149 107.6804 108.3284 109.6679 111.6248 107.7613 111.6385 107.6268 108.3533 113.4034 108.85 109.3021 108.8206 109.7075 106.5221 112.6274 108.7077 109.3411 109.3496 110.0568 106.5665 111.6603 108.745 109.943 109.42 110.1911 106.7449 110.6663 110.6977 112.2706 107.5842 107.8981 107.5383 110.6854 112.3101 110.6567 107.512 107.6156 107.8747 110.6739 111.3038 111.4224 107.6906 107.7131 107.8715 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 7 7 7 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 2 2 2 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 5 8 11 5 8 11 5 8 11 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 6 15 16 6 15 16 6 15 16 22 23 24 22 23 24 22 23 24 1 13 14 1 13 14 1 13 14 5 17 18 5 17 18 5 17 18 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 -53.4994 -177.3302 63.5215 -177.293 58.8762 -60.2721 63.6483 -60.1826 -179.3309 55.435 -65.8443 178.1812 -179.2072 59.5135 -56.461 -61.3419 177.3789 61.4044 57.4257 176.6136 -63.1989 -66.6703 52.5176 172.7051 175.8096 -65.0025 55.185 54.83 -66.5112 177.519 -179.851 58.8078 -57.1619 -61.8756 176.7833 60.8135 175.767 -64.0609 56.5541 51.8176 171.9898 -67.3953 -65.758 54.4142 175.0291 -55.3618 65.9339 -177.8838 -179.6207 -58.325 57.8573 61.5206 -177.1837 -61.0015 54.5637 -66.2712 177.1908 178.8146 57.9797 -58.5583 -62.4032 176.762 60.2239 61.4818 -178.7981 -58.3448 -61.6634 58.0567 178.5101 179.9877 -60.2922 60.1612 -55.9564 64.4842 -178.4416 65.0187 -174.5408 -57.4665 -178.243 -57.8024 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552419 0.000000 2.550471 2.986342 0.000000 1.543136 2.539863 1.540514 0.000000 2.539100 1.543863 2.529957 2.947837 0.000000 2.975872 2.546186 1.541530 2.523836 1.532274 0.000000 1.534039 2.552896 3.893660 2.512730 3.909704 4.385033 0.000000 2.553693 1.533755 4.392411 3.910343 2.513732 3.887811 3.043909 0.000000 3.906037 4.399741 1.533182 2.528669 3.888738 2.529752 5.041074 5.868016 0.000000 1.116819 2.179358 2.793865 2.174039 2.787398 3.355870 2.164754 2.774648 4.203844 0.000000 2.178895 1.116680 3.369401 2.786658 2.173445 2.795328 2.774132 2.165569 4.555384 3.095249 0.000000 2.790032 3.357930 1.117901 2.171954 2.773212 2.171946 4.192240 4.529837 2.163916 2.566782 4.025767 0.000000 2.182719 2.821734 2.180649 1.105675 3.366461 2.804514 2.737119 4.246560 2.756322 3.094187 2.610113 3.093081 0.000000 2.179723 3.500131 2.178824 1.104958 3.954936 3.485712 2.731737 4.723223 2.756812 2.504859 3.792919 2.505889 1.763203 0.000000 2.827087 2.183399 2.815048 3.376481 1.106417 2.173738 4.250206 2.732203 4.222615 2.617369 3.093820 2.597447 4.060846 4.208394 0.000000 3.499881 2.180442 3.489169 3.951285 1.105667 2.171109 4.722749 2.738677 4.694239 3.797330 2.499654 3.781820 4.191005 5.000769 1.764801 0.000000 3.398507 2.832701 2.182752 2.808436 2.175223 1.106104 4.583606 4.229579 2.756392 4.052584 2.625182 3.094058 2.636195 3.812115 3.088854 2.491390 0.000000 3.979659 3.502893 2.183110 3.487582 2.173693 1.105084 5.440592 4.683537 2.767368 4.177055 3.801380 2.505077 3.812843 4.332960 2.490658 2.502670 1.765289 0.000000 2.190261 2.800719 4.240438 2.814673 4.219004 4.573736 1.095086 3.390766 5.232430 3.093324 2.565198 4.778993 2.586855 3.147909 4.794498 4.894460 4.505045 5.674795 0.000000 2.184444 3.511871 4.176085 2.728851 4.716413 4.988055 1.095118 4.054293 5.136804 2.531552 3.769361 4.378057 3.027369 2.485759 4.950376 5.628419 5.234403 6.006779 1.765920 0.000000 2.186189 2.838089 4.722119 3.479431 4.266539 5.048365 1.095310 2.732338 5.991056 2.490625 3.176176 4.881427 3.771596 3.723353 4.476574 4.963323 5.313752 6.064098 1.765940 1.763708 0.000000 3.512499 2.184385 4.996454 4.717120 2.729661 4.173012 4.054576 1.095105 6.424214 3.769700 2.532995 5.184129 4.945179 5.628979 3.018611 2.493215 4.409724 4.827449 4.238062 5.099699 3.745741 0.000000 2.839911 2.185778 5.057085 4.267418 3.480244 4.717332 2.733382 1.095397 6.483366 3.177547 2.491079 5.262153 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1.107548 4.805758 4.501951 3.098118 2.588943 3.159398 4.821154 4.928593 2.587009 3.173088 5.203373 5.362555 6.269035 6.650870 6.727102 6.596463 0.000000 4.783828 5.092999 2.201670 3.525475 4.254764 2.809898 6.050829 6.523860 1.106576 4.947801 5.288602 2.523828 3.799797 3.800677 4.469007 4.932514 3.115271 2.591159 6.283341 6.162023 6.957876 6.942662 7.277489 6.698080 1.787743 0.000000 4.271144 5.089296 2.203053 2.813453 4.754281 3.526673 5.227326 6.533987 1.106429 4.452616 5.284387 2.524670 3.125259 2.584853 4.964930 5.662008 3.798119 3.808014 5.493843 5.050641 6.218928 7.194717 7.084254 6.684861 1.787881 1.788898 0.000000 2.4136765 1.1694273 0.8430092 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4009 LenP2D= 14292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.85D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.959800745227 -353.047436292903 -0.087635547676 -353.254968460229 -0.207532167326 -353.256223686622 -0.001255226393 -353.257914899952 -0.001691213331 -353.257924681154 -0.000009781201 -353.257925197878 -0.000000516724 -353.257789320445 0.000135877433 -353.257789486780 -0.000000166336 -353.257789485309 0.000000001472 -353.257789492774 -0.000000007465 -353.257789492868 -0.000000000095 -353.257789492883 -0.000000000014 -353.257789493 13 3.514820438842e+02 -1.806953594611e+03 6.079280611867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33113926. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.45088765e-03 2.02678849e-02 1.96937145e-02 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000072234 -0.003468702 -0.005380543 -0.000825329 0.002985684 0.005466156 0.005699665 -0.001239231 -0.003002833 -0.000017014 0.001593985 0.007452504 -0.000518221 0.004459949 -0.005447665 0.001962799 0.002875873 0.004966720 -0.003896776 -0.000177559 0.004678509 -0.003090800 -0.002127913 -0.004862400 0.001460899 -0.000093502 0.004011749 0.000581475 0.001154639 -0.002771385 0.000999968 -0.000625472 0.002605772 -0.000920228 0.000053777 -0.003760213 -0.000370384 0.001643803 -0.003578782 0.000611520 -0.002276638 0.002024425 -0.000366001 -0.001622850 0.002668842 -0.001522212 0.001648576 -0.001282401 -0.000440559 -0.002197185 -0.002563220 0.002162805 0.001226861 0.001392504 0.001030946 0.000584583 -0.008006562 0.002765770 -0.006322416 0.002757731 -0.006049646 -0.000625156 0.001805243 -0.001224559 0.006788515 -0.002679579 -0.005162295 -0.002855466 -0.001971931 0.001068597 0.000012517 0.008018722 -0.001079964 -0.000228300 -0.007791744 0.004977193 0.005564653 0.002193044 0.002234586 -0.006733026 0.003057334 0.008018722 0.003438017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -353.260219388254 -353.260245710026 -0.000026321773 -353.260245508075 0.000000201952 -353.260245911077 -0.000000403002 -353.260245911255 -0.000000000178 -353.260245911379 -0.000000000124 -353.260245911377 0.000000000002 -353.260245911 7 3.511918273867e+02 -1.798999705198e+03 6.041239025995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33112842. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 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 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 -9.889801 -9.889575 -9.889387 -9.879972 -9.879702 -9.878117 -9.874045 -9.873331 -9.873301 -0.751885 -0.697270 -0.674174 -0.627730 -0.598845 -0.565204 -0.524498 -0.494654 -0.484264 -0.405419 -0.393036 -0.384849 -0.380323 -0.369373 -0.349160 -0.338114 -0.327356 -0.324168 -0.309897 -0.309321 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1.371499 1.370840 1.377541 1.418542 1.322752 1.354890 1.013053 0.918094 0.964822 0.990346 0.988002 1.152533 0.999670 1.004022 1.066599 1.033689 1.078562 1.177342 1.284786 1.191674 1.220070 1.151941 1.079263 1.438590 1.364419 1.020343 1.089671 0.969462 1.014297 1.040389 1.040367 1.039951 0.971127 1.031283 1.053750 1.114901 1.280107 1.026186 1.126373 0.993171 1.225756 1.078264 1.101507 1.101671 1.209380 1.248196 1.405690 1.163979 1.369347 1.422033 1.165233 1.221948 1.439497 1.638260 1.531320 1.371111 1.589077 1.477350 1.925636 1.568467 1.787119 1.479318 1.360344 1.575457 2.059066 1.955260 2.091186 2.180055 2.256020 2.251444 2.146545 2.246727 2.014930 2.273552 1.861162 1.898376 2.140323 2.132163 1.842842 3.069478 2.110984 3.132666 3.163122 3.101480 3.081638 3.008282 2.962860 2.980246 2.642714 2.723929 2.749688 2.626586 2.859299 2.712109 2.562007 2.633840 2.644981 2.682744 2.631500 2.680923 2.630384 2.605363 2.673207 2.838417 2.929493 2.952761 57.419826 57.416475 57.411188 57.398533 57.398932 57.394157 57.358968 57.387355 57.389039 3.511918273867D+02 PT397.400S Wed Feb 7 22:00:47 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.018639 0.000017 0.013428 -0.471012 -0.450653 -0.438243 -0.784438 -0.782172 -0.768411 0.194722 0.193382 0.196095 0.193130 0.192516 0.196947 0.193327 0.192461 0.196680 0.213725 0.216311 0.223639 0.215721 0.223433 0.213561 0.212936 0.215965 0.215570 0.00000 -9.87812 -9.87404 -9.87333 -9.87330 -0.75189 -0.69727 -0.67417 -0.62773 -0.59884 -0.56520 -0.52450 -0.49465 -0.48426 -0.40542 -0.39304 -0.38485 -0.38032 -0.36937 -0.34916 -0.33811 -0.32736 -0.32417 -0.30990 -0.30932 -0.30465 -0.28176 -0.27721 -0.26864 -0.26094 -0.24417 -0.24138 0.08166 0.09385 0.09831 0.11263 0.11786 0.12745 0.13621 0.13936 0.14075 0.14846 0.15928 0.16997 0.17246 0.17855 0.18268 0.18504 0.18965 0.19810 0.20350 0.20566 0.21169 0.22073 0.23826 0.24153 0.25171 0.26564 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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 -9.88980 -9.88957 -9.88939 -9.87997 -9.87970 -9.87812 -9.87404 -9.87333 -9.87330 -0.75189 -0.69727 -0.67417 -0.62773 -0.59884 -0.56520 -0.52450 -0.49465 -0.48426 -0.40542 -0.39304 -0.38485 -0.38032 -0.36937 -0.34916 -0.33811 -0.32736 -0.32417 -0.30990 -0.30932 -0.30465 -0.28176 -0.27721 -0.26864 -0.26094 -0.24417 -0.24138 0.08166 0.09385 0.09831 0.11263 0.11786 0.12745 0.13621 0.13936 0.14075 0.14846 0.15928 0.16997 0.17246 0.17855 0.18268 0.18504 0.18965 0.19810 0.20350 0.20566 0.21169 0.22073 0.23826 0.24153 0.25171 0.26564 0.27094 0.27320 0.29509 0.30219 0.31189 0.31733 0.33570 0.35140 0.35346 0.36530 0.37063 0.38172 0.39445 0.40498 0.42369 0.44961 0.45990 0.48248 0.49450 0.50760 0.52343 0.53598 0.54560 0.57134 0.60567 0.62152 0.75503 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0.47997 0.96992 0.06960 -0.14710 -0.47135 -0.60786 0.05208 -0.54595 0.22040 0.58532 -0.57146 -0.39881 0.17138 -0.65128 0.01010 0.36058 -0.01481 0.12505 1.14460 -0.13825 -0.29409 -0.14783 0.19228 0.06033 -0.75142 0.06837 0.70493 0.03138 -0.26807 0.22259 -0.05637 0.84923 -0.46182 -0.17887 0.28478 -0.94573 -0.38676 -0.13110 0.49349 0.08312 1.00700 -0.51629 0.23489 -0.68186 0.66959 0.21140 -0.17296 -0.37409 0.86866 1.20692 -0.34892 -0.29452 -1.52524 0.30396 0.56119 -0.12899 0.22988 -0.31283 0.96049 0.23828 0.47700 -0.24223 -0.00988 0.32823 0.07644 -0.05070 -0.05487 0.02885 -0.04853 -0.11721 0.01730 0.00759 0.02976 -0.00691 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17436 0.81412 0.72340 0.55142 0.85596 0.85664 0.89145 0.00638 0.01554 0.12795 1.17436 0.81414 0.72432 0.54184 0.85457 0.85794 0.89108 -0.01449 0.02914 0.12988 1.17434 0.81416 0.72424 0.53488 0.85720 0.85730 0.89421 -0.01708 0.02171 0.13360 1.17432 0.81415 0.72281 0.64003 0.86382 0.88649 0.90038 0.07740 0.16843 0.20659 1.17431 0.81418 0.72261 0.63341 0.86223 0.88690 0.90301 0.07258 0.16576 0.20375 1.17431 0.81420 0.72287 0.63103 0.87402 0.88028 0.89845 0.10698 0.13676 0.18729 1.17426 0.81429 0.72369 0.71402 0.90577 0.88931 0.90843 0.21213 0.19020 0.23432 1.17426 0.81429 0.72376 0.71397 0.88176 0.91319 0.90903 0.16588 0.23296 0.23524 1.17427 0.81429 0.72429 0.71037 0.87787 0.91329 0.91001 0.16066 0.23354 0.23041 0.51531 0.29744 0.51524 0.29809 0.51618 0.29050 0.51182 0.30426 0.51487 0.29639 0.51278 0.29670 0.51487 0.29439 0.51269 0.30175 0.51501 0.29035 0.51030 0.28187 0.51100 0.27748 0.51306 0.26519 0.51101 0.27814 0.51297 0.26567 0.51032 0.28219 0.51038 0.28230 0.51114 0.27681 0.51117 0.27672 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 27 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.017229 -0.002771 0.005442 -0.454413 -0.438727 -0.426204 -0.766413 -0.764346 -0.748991 0.187256 0.186668 0.193322 0.183919 0.188733 0.190522 0.190737 0.185561 0.194644 0.207828 0.211519 0.221749 0.210850 0.221357 0.207495 0.207329 0.212053 0.212108 0.00000 1.29398559e-02 2.19050676e-02 2.64528558e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0329 0.0557 0.0672 0.0933 -60.7042 -59.6090 -58.3403 0.0328 0.3874 -0.3307 -1.1530 -0.0578 1.2109 0.0328 0.3874 -0.3307 0.8732 3.5897 0.4576 2.6297 1.7860 1.4454 0.7828 0.7570 1.3923 0.5500 -1325.0113 -634.4645 -137.5865 13.3967 10.7714 -7.8808 -12.0747 -0.0183 0.4685 -323.6431 -240.3309 -131.3532 -2.1192 6.2586 -0.4012 0 -353.2602459 6.152E-9 3.394E-5 -0.8572524,-0.0429935,0.9002459,0.0244002,0.2879936,-0.2458875 C01 [X(C9H18)] 0.0129399 0.0219051 0.0264529 @ 0.000063868 0.000031294 -0.000013210 0.000053897 0.000017446 0.000012055 0.000008850 -0.000033954 -0.000056578 0.000004558 0.000006376 0.000027328 -0.000026263 0.000055610 0.000006321 0.000057035 0.000049478 0.000029097 -0.000142284 -0.000025193 -0.000009427 -0.000114773 -0.000039979 0.000021928 0.000119915 -0.000022554 0.000019728 -0.000015291 0.000025981 -0.000013542 0.000000165 -0.000019584 0.000016574 -0.000000972 -0.000006839 -0.000044754 0.000013871 0.000005789 0.000014498 -0.000021143 0.000001952 -0.000016540 0.000016409 -0.000006493 -0.000015196 0.000006449 -0.000010025 0.000013373 -0.000009095 -0.000017532 0.000041155 0.000018985 -0.000011305 0.000006879 -0.000010888 0.000009443 -0.000001799 -0.000003326 0.000024334 -0.000035274 -0.000021876 0.000037556 -0.000012916 0.000019491 -0.000004197 0.000039455 -0.000007170 -0.000031105 0.000002285 0.000000294 -0.000001073 -0.000006888 -0.000019798 0.000001220 0.000011603 0.000006837 -0.000026038 -0.000016327 0.000002256 -0.000010608 -0.000019829 108.0963 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000252327 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1353.inp" -scrdir="/scratch/" chk=000252327-Freq.chk nprocshared=4 mem=7GB #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 000252327 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000035 0.010512 0.002075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.464604e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.4237419880 126 288 126 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 27 27 27 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 0 108.0963 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559191 0.000000 2.591331 3.028915 0.000000 1.552456 2.558576 1.547874 0.000000 2.555388 1.552207 2.558569 2.953552 0.000000 3.001072 2.576476 1.548194 2.530992 1.544192 0.000000 1.545895 2.586574 3.940746 2.539169 3.947100 4.430126 0.000000 2.586247 1.545533 4.457404 3.949005 2.540850 3.931126 3.093228 0.000000 3.955648 4.456143 1.543338 2.557057 3.931395 2.557531 5.095089 5.943047 0.000000 1.113890 2.166675 2.824871 2.168807 2.788217 3.362716 2.170442 2.799469 4.245542 0.000000 2.167383 1.113960 3.388375 2.791679 2.168070 2.811620 2.801271 2.170801 4.591745 3.072858 0.000000 2.825407 3.386970 1.112804 2.164519 2.793199 2.163017 4.230646 4.591450 2.168358 2.601703 4.032066 0.000000 2.182481 2.834946 2.178084 1.112320 3.363909 2.806453 2.762424 4.274377 2.776419 3.087396 2.609385 3.083139 0.000000 2.186151 3.517428 2.187372 1.109327 3.964456 3.496775 2.743325 4.761589 2.785396 2.501636 3.799474 2.500942 1.780360 0.000000 2.834334 2.179617 2.839864 3.370095 1.111256 2.180950 4.272988 2.756224 4.262340 2.608764 3.084442 2.617512 4.052411 4.203156 0.000000 3.514521 2.185839 3.518359 3.960607 1.108519 2.188024 4.760689 2.751613 4.739071 3.798458 2.496955 3.804121 4.190347 5.013897 1.779374 0.000000 3.409384 2.856869 2.176527 2.807844 2.181798 1.111170 4.618251 4.262607 2.772547 4.049411 2.637696 3.080260 2.625106 3.817159 3.097075 2.506228 0.000000 4.008814 3.533519 2.190081 3.497638 2.189743 1.108517 5.487702 4.727345 2.794872 4.188598 3.821237 2.497070 3.819907 4.346436 2.505083 2.526201 1.781368 0.000000 2.196796 2.827584 4.284502 2.846586 4.248233 4.615968 1.107832 3.423319 5.286215 3.099507 2.586487 4.815100 2.614661 3.173405 4.813770 4.921883 4.534782 5.720128 0.000000 2.196272 3.545059 4.195964 2.731477 4.746353 5.012251 1.106604 4.120324 5.156194 2.548060 3.792087 4.395086 3.030319 2.468829 4.968514 5.661659 5.246128 6.032436 1.786782 0.000000 2.214387 2.895807 4.787092 3.516174 4.330848 5.116888 1.104388 2.809362 6.060176 2.506538 3.234221 4.936170 3.810762 3.737221 4.522342 5.031352 5.375352 6.134137 1.788567 1.783480 0.000000 3.544208 2.195747 5.038402 4.748389 2.728296 4.190261 4.124188 1.106539 6.477424 3.786103 2.553413 5.217915 4.971230 5.662894 3.012807 2.473893 4.426160 4.838674 4.297445 5.181490 3.852540 0.000000 2.902873 2.214569 5.145084 4.336951 3.516923 4.773964 2.817979 1.104403 6.579754 3.242851 2.502858 5.351863 4.527399 5.036175 3.807663 3.740021 4.968014 5.666736 3.006543 3.858292 2.274628 1.783140 0.000000 2.820350 2.196365 4.641523 4.245218 2.854774 4.278875 3.411336 1.107846 6.181275 2.577415 3.099296 4.505643 4.810906 4.917490 2.616689 3.193688 4.846176 4.957034 4.027259 4.277628 2.988424 1.787099 1.788325 0.000000 4.272199 4.637463 2.194424 2.827449 4.251218 2.829383 5.246868 6.178871 1.107547 4.805758 4.501951 3.098117 2.588942 3.159398 4.821154 4.928593 2.587009 3.173088 5.203373 5.362555 6.269035 6.650870 6.727101 6.596464 0.000000 4.783828 5.092999 2.201670 3.525475 4.254764 2.809898 6.050829 6.523860 1.106576 4.947801 5.288602 2.523828 3.799796 3.800677 4.469007 4.932514 3.115272 2.591159 6.283340 6.162023 6.957876 6.942662 7.277489 6.698080 1.787743 0.000000 4.271144 5.089296 2.203053 2.813453 4.754281 3.526673 5.227326 6.533988 1.106429 4.452617 5.284387 2.524670 3.125259 2.584853 4.964930 5.662009 3.798119 3.808015 5.493843 5.050641 6.218928 7.194717 7.084254 6.684862 1.787880 1.788898 0.000000 C9H18 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 0 108.0963 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4136764 1.1694275 0.8430093 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= 4095 NPrTT= 19944 LenC2= 4009 LenP2D= 14292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.85D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.976115068353 -353.059631933791 -0.083516865438 -353.257816555323 -0.198184621532 -353.258625742294 -0.000809186971 -353.260304970777 -0.001679228483 -353.260314355478 -0.000009384700 -353.260314880647 -0.000000525169 -353.260234646714 0.000080233933 -353.260234755588 -0.000000108874 -353.260234754459 0.000000001129 -353.260234760425 -0.000000005966 -353.260234760497 -0.000000000072 -353.260234760504 -0.000000000006 -353.260234761 13 3.511918813377e+02 -1.798999790341e+03 6.041239322543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33113058. IVT= 67960 IEndB= 67960 NGot= 939524096 MDV= 907444136 LenX= 907444136 LenY= 907427819 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33120737. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.86D-15 1.19D-09 XBig12= 7.91D+01 3.52D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.86D-15 1.19D-09 XBig12= 2.64D+00 3.87D-01. 81 vectors produced by pass 2 Test12= 3.86D-15 1.19D-09 XBig12= 3.84D-03 8.71D-03. 81 vectors produced by pass 3 Test12= 3.86D-15 1.19D-09 XBig12= 4.75D-07 8.07D-05. 28 vectors produced by pass 4 Test12= 3.86D-15 1.19D-09 XBig12= 9.30D-12 2.66D-07. 3 vectors produced by pass 5 Test12= 3.86D-15 1.19D-09 XBig12= 9.02D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.660 0.233 95.848 0.249 0.170 79.837 145.982 0.292 145.532 0.044 0.203 145.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT875.900S Wed Feb 7 22:04:35 2018 -9.88980 -9.88957 -9.88939 -9.87997 -9.87970 -9.87812 -9.87404 -9.87333 -9.87330 -0.75188 -0.69727 -0.67417 -0.62773 -0.59884 -0.56520 -0.52450 -0.49465 -0.48426 -0.40542 -0.39303 -0.38485 -0.38032 -0.36937 -0.34916 -0.33811 -0.32736 -0.32417 -0.30990 -0.30932 -0.30465 -0.28176 -0.27721 -0.26864 -0.26094 -0.24417 -0.24138 0.08166 0.09386 0.09831 0.11263 0.11786 0.12745 0.13621 0.13936 0.14075 0.14846 0.15928 0.16997 0.17246 0.17855 0.18268 0.18504 0.18966 0.19810 0.20350 0.20566 0.21169 0.22073 0.23826 0.24153 0.25171 0.26564 0.27094 0.27320 0.29510 0.30219 0.31189 0.31733 0.33570 0.35140 0.35346 0.36530 0.37063 0.38173 0.39445 0.40498 0.42369 0.44961 0.45990 0.48248 0.49450 0.50760 0.52343 0.53598 0.54561 0.57134 0.60567 0.62152 0.75503 0.78626 0.83851 0.86325 0.90747 0.92194 0.96593 0.97768 1.01342 1.04028 1.04528 1.06071 1.07008 1.07732 1.08314 1.09434 1.11641 1.13120 1.17182 1.18149 1.18991 1.19837 1.21715 1.24771 1.27400 1.31812 1.44575 1.45642 1.48834 22.46265 22.57880 22.60225 22.64052 22.65888 22.67724 22.68876 22.70722 22.71116 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 27 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.017235 -0.002750 0.005471 -0.454410 -0.438719 -0.426216 -0.766415 -0.764347 -0.748994 0.187254 0.186666 0.193320 0.183916 0.188732 0.190517 0.190734 0.185559 0.194643 0.207828 0.211521 0.221747 0.210848 0.221354 0.207490 0.207327 0.212051 0.212107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.170019 0.183916 0.198791 -0.081762 -0.057467 -0.046014 -0.125319 -0.124654 -0.117509 0.00000 1.27323448e-02 -2.22121819e-02 -2.62960303e-02 1.07659543e+02 2.32713741e-01 9.58479634e+01 2.49091067e-01 1.70091571e-01 7.98367511e+01 -13.3259 0.0004 0.0005 0.0010 4.1540 30.3838 89.6709 140.1733 191.4106 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 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|A|A|A 89.6650 140.1623 191.3938 201.4828 209.5194 232.0880 253.5567 309.6846 334.2718 353.7294 385.7687 431.3747 445.5532 483.6300 564.9823 737.2833 807.5925 827.8215 859.6598 905.8923 926.0455 942.3704 951.6347 969.7798 999.7932 1032.7013 1049.4168 1066.0985 1073.6962 1120.7334 1126.7760 1167.5568 1175.8604 1192.3593 1234.7442 1251.1184 1268.5209 1287.6242 1299.6061 1307.1417 1317.6483 1336.0993 1341.0789 1346.0450 1358.2412 1379.7968 1382.5568 1387.2042 1453.1302 1460.3675 1466.9491 1472.2543 1473.2678 1475.0508 1476.9013 1478.5917 1491.0689 2923.9892 2935.8663 2940.6557 2946.9391 2955.0334 2956.5706 2963.9242 2967.0665 2968.9360 3006.7801 3013.5628 3022.6584 3055.5706 3057.0435 3058.2250 3062.1576 3071.3285 3078.5177 2.6429 2.1915 1.0773 1.1711 1.0964 1.9115 2.2984 1.8095 1.9287 3.0348 2.9861 1.9504 2.9403 2.3270 2.3672 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