Gaussian 09 GINC-KIMIK2029 CBGUSER 000228275 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,3,5,2,13,12,9,10,11,6,4,8,7,1/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s4;s8s9;s1s5;s7;s8;s12;s13s14;s2;s2;s3;s3;s5;s5;s6;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2215.inp" -scrdir="/scratch/" chk=000228275.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 000228275 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 16 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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 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 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 11 31 3 4 16 17 5 18 19 6 9 11 20 21 7 22 8 12 10 13 10 23 24 25 26 14 27 15 28 15 29 30 1.4353 0.9757 1.5369 1.5049 1.1093 1.1091 1.5313 1.1087 1.108 1.3764 1.4318 1.5311 1.1064 1.1092 1.43 1.0884 1.419 1.432 1.4315 1.4307 1.3708 1.0885 1.0893 1.1069 1.1039 1.3723 1.0886 1.3725 1.0888 1.4259 1.0889 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 11 3 3 3 4 4 16 2 2 2 5 5 18 2 2 6 3 3 3 11 11 20 4 4 7 6 6 8 7 7 10 4 4 10 8 8 9 1 1 1 5 5 25 7 7 14 8 8 15 12 12 15 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 4 16 17 16 17 17 5 18 19 18 19 19 6 9 9 11 20 21 20 21 21 7 22 22 8 12 12 10 13 13 10 23 23 9 24 24 5 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 110.7267 110.6754 109.8918 110.1836 110.6016 110.2552 105.0973 111.4046 109.4449 109.6686 110.1565 110.2552 105.7531 121.1698 118.9711 119.8581 111.148 110.3617 110.4812 110.1563 109.1088 105.4261 120.6451 120.8999 118.455 119.3525 121.5606 119.0869 118.977 119.2859 121.7372 120.5369 118.7088 120.7543 120.63 118.5748 120.7951 110.5874 102.4331 109.0176 112.3826 112.3874 109.5469 120.409 118.6519 120.939 120.4111 118.6793 120.9096 120.4676 120.8694 118.663 120.3396 120.9393 118.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 4 4 4 16 16 16 17 17 17 3 3 16 16 17 17 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 6 6 3 3 3 20 20 20 21 21 21 4 4 22 22 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 4 4 23 23 7 7 27 27 8 8 28 28 12 12 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 5 25 26 5 18 19 5 18 19 5 18 19 6 9 6 9 6 9 11 20 21 11 20 21 11 20 21 7 22 7 22 10 23 10 23 1 25 26 1 25 26 1 25 26 8 12 8 12 10 13 10 13 14 27 14 27 9 24 9 24 15 28 15 28 8 24 8 24 15 29 15 29 14 30 14 30 13 30 13 30 -60.5569 179.4861 63.4854 179.6314 -58.3032 57.2875 -57.923 64.1424 179.7331 57.4252 179.4906 -64.9187 95.8262 -83.8182 -26.2042 154.1513 -142.0094 38.3462 179.5563 -57.9195 58.2795 57.9032 -179.5726 -63.3736 -58.4385 64.0857 -179.7153 -179.8391 0.1077 -0.1978 179.749 179.8307 -0.1428 0.1815 -179.792 -175.0957 -61.3039 62.8186 62.2615 176.0533 -59.8243 -53.0185 60.7733 -175.1042 0.0901 -179.91 -179.8579 0.1419 0.0365 -179.9722 -179.9633 0.028 179.9855 -0.0065 -0.0147 179.9933 -0.0529 179.9587 179.9561 -0.0324 -0.0234 179.9747 179.9676 -0.0343 -0.0544 179.9338 179.9186 -0.0932 -0.0038 -179.9979 179.988 -0.0061 0.005 -179.9981 -179.9931 0.0038 0.0088 -179.9881 -179.997 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6622 LenP2D= 22070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.82D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00279 0.00349 0.00355 0.01224 0.01473 0.01707 0.01720 0.01732 0.01899 0.01932 0.01943 0.02004 0.02065 0.02069 0.02096 0.02117 0.02172 0.02208 0.02271 0.03495 0.03521 0.04059 0.04761 0.04830 0.05042 0.05395 0.06115 0.08276 0.08429 0.09336 0.12167 0.12182 0.12533 0.12863 0.14056 0.14185 0.15991 0.16000 0.16000 0.16003 0.16003 0.16013 0.17490 0.21575 0.21952 0.21981 0.22000 0.22185 0.22303 0.23112 0.23934 0.24498 0.24755 0.25010 0.28830 0.29718 0.30391 0.32076 0.32666 0.32678 0.32712 0.32783 0.32880 0.32983 0.33212 0.33690 0.34628 0.34901 0.34948 0.34961 0.34983 0.34989 0.35023 0.36748 0.38458 0.38714 0.39039 0.39639 0.40893 0.42606 0.45775 0.48233 0.48589 0.49871 0.51577 0.54184 RFO step: Lambda=-4.74825457D-07. 1 2 3 0.00086194 0.00000103 0.00000000 0.00000058 0.00000025 0.00000025 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 R28 R29 R30 R31 R32 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 A55 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 2.78489 1.87209 2.93728 2.87374 2.09236 2.09603 2.92058 2.09432 2.09583 2.64528 2.71775 2.90800 2.10079 2.09326 2.71022 2.07494 2.73910 2.71090 2.71073 2.70949 2.63524 2.07359 2.07283 2.08504 2.10203 2.64027 2.07273 2.64022 2.07275 2.70574 2.07044 2.07033 1.89690 1.96987 1.89793 1.89218 1.91947 1.91861 1.86243 1.96281 1.90229 1.90644 1.91647 1.91779 1.85482 2.12188 2.09217 2.06891 1.96638 1.90728 1.92020 1.90911 1.89581 1.86210 2.12565 2.08756 2.06997 2.07770 2.13206 2.07342 2.06851 2.07951 2.13515 2.11614 2.07505 2.09195 2.10945 2.07470 2.09903 1.96774 1.81655 1.93270 1.93097 1.92441 1.88741 2.10884 2.07562 2.09873 2.10761 2.07550 2.10007 2.09989 2.09668 2.08662 2.09709 2.09838 2.08771 -1.04051 -3.13391 1.12490 3.12814 -1.02559 0.99407 -1.02017 1.10929 3.12895 0.99842 3.12788 -1.13565 1.79124 -1.32731 -0.33151 2.83312 -2.37717 0.78747 3.13936 -1.01782 1.02117 1.01796 -3.13922 -1.10022 -1.01619 1.10982 -3.13438 -3.11526 0.02785 0.00358 -3.13649 3.11877 -0.03241 -0.00048 3.13153 -3.10185 -1.07572 1.01136 1.05637 3.08250 -1.11361 -0.96985 1.05628 -3.13982 -0.00379 -3.14120 3.13629 -0.00112 0.00089 -3.13689 3.13844 0.00066 3.13770 -0.00382 0.00028 -3.14124 0.00212 -3.13445 3.13977 0.00320 -0.00108 3.14050 -3.13871 0.00287 -0.00237 3.13412 -3.13429 0.00221 -0.00084 3.14129 3.14068 -0.00038 0.00054 -3.14136 -3.14103 0.00025 0.00043 -3.14086 3.14149 0.00020 -0.00028 0.00009 -0.00009 0.00004 0.00002 0.00001 -0.00009 0.00003 0.00002 -0.00003 0.00010 0.00011 0.00004 0.00002 0.00006 0.00003 -0.00011 0.00005 0.00007 0.00007 -0.00002 0.00002 0.00001 0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00010 0.00002 0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00006 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00006 0.00004 0.00004 0.00003 -0.00006 0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00006 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00006 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 0.00002 -0.00051 0.00012 0.00009 0.00007 -0.00026 0.00009 0.00011 -0.00021 0.00029 0.00013 0.00012 0.00015 0.00021 0.00003 -0.00066 0.00020 0.00021 0.00024 -0.00015 0.00003 0.00003 0.00003 0.00016 -0.00019 0.00003 -0.00019 0.00003 0.00034 0.00004 0.00004 0.00015 0.00020 0.00011 0.00039 -0.00018 -0.00045 -0.00007 0.00013 -0.00001 0.00006 -0.00010 0.00006 -0.00016 0.00031 -0.00045 0.00013 -0.00011 0.00017 0.00020 0.00006 -0.00031 -0.00001 -0.00023 0.00046 -0.00023 0.00013 -0.00031 0.00019 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0.00004 0.00006 0.00039 -0.00003 -0.00009 0.00004 0.00003 0.00012 0.00002 0.00005 0.00003 0.00003 0.00002 -0.00001 0.00008 0.00001 0.00006 0.00000 0.00005 0.00000 0.00002 0.00001 0.00001 0.00005 0.00013 -0.00018 0.00005 -0.00007 -0.00006 0.00014 -0.00004 0.00000 0.00028 -0.00007 -0.00019 0.00003 0.00006 0.00004 -0.00010 -0.00016 -0.00002 -0.00006 0.00023 -0.00012 0.00015 0.00008 -0.00009 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00008 0.00000 -0.00008 -0.00001 0.00005 -0.00004 0.00005 0.00014 -0.00013 0.00006 -0.00008 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00027 -0.00045 -0.00044 -0.00028 -0.00039 -0.00020 -0.00041 -0.00052 -0.00033 -0.00031 -0.00043 -0.00024 0.00073 0.00076 0.00093 0.00095 0.00083 0.00086 -0.00122 -0.00105 -0.00091 -0.00114 -0.00097 -0.00083 -0.00102 -0.00085 -0.00071 0.00007 0.00007 0.00005 0.00005 -0.00010 -0.00023 -0.00008 -0.00021 -0.00035 -0.00011 -0.00016 -0.00038 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2.07048 2.07038 1.89710 1.97019 1.89785 1.89262 1.91922 1.91811 1.86250 1.96290 1.90228 1.90678 1.91630 1.91766 1.85469 2.12225 2.09177 2.06895 1.96611 1.90743 1.92035 1.90941 1.89538 1.86224 2.12550 2.08794 2.06975 2.07780 2.13178 2.07360 2.06870 2.07966 2.13481 2.11620 2.07462 2.09233 2.10922 2.07449 2.09947 1.96777 1.81734 1.93280 1.93062 1.92408 1.88722 2.10862 2.07540 2.09917 2.10740 2.07526 2.10053 2.09994 2.09717 2.08607 2.09715 2.09888 2.08715 -1.04126 -3.13474 1.12382 3.12783 -1.02606 0.99363 -1.02063 1.10867 3.12835 0.99824 3.12753 -1.13597 1.79123 -1.32750 -0.33148 2.83299 -2.37677 0.78770 3.13775 -1.01914 1.02020 1.01642 -3.14047 -1.10113 -1.01740 1.10890 -3.13495 -3.11540 0.02753 0.00361 -3.13664 3.11889 -0.03243 -0.00052 3.13134 -3.10046 -1.07356 1.01285 1.05754 3.08444 -1.11233 -0.96876 1.05814 -3.13864 -0.00375 -3.14139 3.13652 -0.00112 0.00079 -3.13705 3.13856 0.00073 3.13794 -0.00368 0.00029 -3.14133 0.00220 -3.13438 3.13991 0.00333 -0.00115 3.14047 -3.13884 0.00278 -0.00238 3.13413 -3.13415 0.00237 -0.00090 3.14120 3.14072 -0.00037 0.00056 -3.14134 -3.14106 0.00023 0.00048 -3.14081 3.14157 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000039 0.004303 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.118230e-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 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 11 31 3 4 16 17 5 18 19 6 9 11 20 21 7 22 8 12 10 13 10 23 24 25 26 14 27 15 28 15 29 30 1.4737 0.9907 1.5543 1.5207 1.1072 1.1092 1.5455 1.1083 1.1091 1.3998 1.4382 1.5388 1.1117 1.1077 1.4342 1.098 1.4495 1.4345 1.4345 1.4338 1.3945 1.0973 1.0969 1.1034 1.1123 1.3972 1.0968 1.3971 1.0969 1.4318 1.0956 1.0956 -DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A55 11 3 3 3 4 4 16 2 2 2 5 5 18 2 2 6 3 3 3 11 11 20 4 4 7 6 6 8 7 7 10 4 4 10 8 8 9 1 1 1 5 5 25 7 7 14 8 8 15 12 12 15 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 4 16 17 16 17 17 5 18 19 18 19 19 6 9 9 11 20 21 20 21 21 7 22 22 8 12 12 10 13 13 10 23 23 9 24 24 5 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 108.6844 112.8652 108.7432 108.414 109.9774 109.9284 106.7096 112.4608 108.9931 109.2311 109.8057 109.8815 106.2735 121.5747 119.8724 118.5401 112.6654 109.2793 110.0196 109.3842 108.6221 106.6905 121.7907 119.6086 118.6006 119.0433 122.1581 118.7982 118.517 119.1474 122.3352 121.246 118.8919 119.8598 120.8624 118.8716 120.2654 112.7435 104.0806 110.7356 110.6366 110.2606 108.1404 120.8277 118.924 120.2483 120.7574 118.9175 120.3251 120.3147 120.1308 119.5545 120.1546 120.2283 119.6171 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 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 31 31 31 4 4 4 16 16 16 17 17 17 3 3 16 16 17 17 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 6 6 3 3 3 20 20 20 21 21 21 4 4 22 22 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 4 4 23 23 7 7 27 27 8 8 28 28 12 12 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 5 25 26 5 18 19 5 18 19 5 18 19 6 9 6 9 6 9 11 20 21 11 20 21 11 20 21 7 22 7 22 10 23 10 23 1 25 26 1 25 26 1 25 26 8 12 8 12 10 13 10 13 14 27 14 27 9 24 9 24 15 28 15 28 8 24 8 24 15 29 15 29 14 30 14 30 13 30 13 -59.617 -179.56 64.4522 179.2291 -58.7621 56.9559 -58.4513 63.5575 179.2755 57.2053 179.2142 -65.0678 102.6305 -76.0492 -18.9943 162.326 -136.2018 45.1185 179.872 -58.317 58.5088 58.3251 -179.8639 -63.0381 -58.2233 63.5877 -179.5865 -178.4914 1.5958 0.2054 -179.7074 178.6922 -1.857 -0.0274 179.4234 -177.7229 -61.6344 57.9466 60.5255 176.614 -63.805 -55.5682 60.5203 -179.8987 -0.2174 -179.9777 179.6963 -0.064 0.051 -179.7304 179.8195 0.038 179.7772 -0.2188 0.0163 -179.9797 0.1213 -179.5907 179.8954 0.1834 -0.0619 179.9372 -179.8346 0.1645 -0.136 179.572 -179.5815 0.1265 -0.048 179.9825 179.948 -0.0216 0.0311 -179.9866 -179.9679 0.0143 0.0244 -179.958 179.9941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,3,5,2,13,12,9,10,11,6,4,8,7,1/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s4;s8s9;s1s5;s7;s8;s12;s13s14;s2;s2;s3;s3;s5;s5;s6;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.972007 0.000000 3.790489 1.536874 0.000000 6.256468 1.504920 2.501997 0.000000 2.439243 2.534663 1.531275 3.864061 0.000000 7.026824 2.510632 3.378665 1.376361 4.721648 0.000000 8.322143 3.828610 4.616109 2.438355 6.046928 1.429965 0.000000 8.854367 4.332138 5.077581 2.827602 6.565528 2.459229 1.419040 0.000000 6.954926 2.530235 3.280552 1.431769 4.639890 2.430330 2.818080 2.434724 0.000000 8.209933 3.794700 4.497243 2.433799 5.931850 2.813509 2.455858 1.431537 1.370772 0.000000 1.435275 3.894458 2.526051 5.028047 1.531136 5.807104 7.036212 7.511997 5.679828 6.882014 0.000000 9.289290 5.008279 5.737422 3.752440 7.108526 2.497753 1.431954 2.457604 4.249843 3.762601 8.038578 0.000000 10.216624 5.762799 6.462617 4.258132 7.966835 3.764672 2.459041 1.430716 3.748492 2.500194 8.849398 2.815024 0.000000 10.541603 6.234441 6.940572 4.872107 8.365663 3.746403 2.433767 2.817007 5.070950 4.248315 9.247593 1.372350 2.427771 0.000000 10.968444 6.557216 7.257167 5.079303 8.749528 4.249970 2.820158 2.432870 4.867588 3.748531 9.616179 2.429167 1.372533 1.425873 0.000000 5.079232 1.109272 2.180039 2.161032 2.767216 2.659018 4.070521 4.851157 3.419023 4.564013 4.188500 5.032424 6.254350 6.345010 6.874370 0.000000 5.123352 1.109050 2.183612 2.156483 2.767739 3.341755 4.539086 4.817259 2.697404 4.033517 4.195413 5.796494 6.223499 6.955304 7.140693 1.761059 0.000000 4.063701 2.173835 1.108664 2.732942 2.178056 3.181590 4.351547 4.994165 3.675442 4.688097 2.760924 5.286769 6.312137 6.497214 6.946243 2.538415 3.096865 0.000000 4.117585 2.176220 1.108000 2.728085 2.178816 3.771186 4.791174 4.957050 3.010169 4.167308 2.766452 6.018178 6.276893 7.092850 7.206491 3.095905 2.550831 1.767428 0.000000 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1.394509 0.000000 1.473700 3.952827 2.567017 5.129182 1.538846 6.004099 7.232195 7.663705 5.723068 6.963768 0.000000 9.579280 5.060331 5.900660 3.794191 7.270809 2.510967 1.434546 2.482381 4.277162 3.784273 8.282818 0.000000 10.419094 5.830222 6.570117 4.309853 8.087487 3.790662 2.486202 1.433801 3.782610 2.512693 9.007992 2.838875 0.000000 10.845625 6.312730 7.117297 4.938794 8.545134 3.783888 2.462573 2.849657 5.120558 4.283693 9.505411 1.397173 2.451921 0.000000 11.230416 6.640344 7.408336 5.148935 8.908696 4.288918 2.855029 2.461041 4.921572 3.784352 9.833535 2.453913 1.397146 1.431818 0.000000 5.190310 1.107227 2.178976 2.165424 2.797343 2.661854 4.088269 4.904366 3.457007 4.621012 4.230028 5.046287 6.309581 6.390366 6.934447 0.000000 5.194362 1.109172 2.176100 2.166259 2.782999 3.351242 4.571956 4.885878 2.765139 4.117671 4.219890 5.820765 6.297580 7.012798 7.218685 1.778321 0.000000 4.165805 2.183004 1.108268 2.796117 2.185765 3.362857 4.516462 5.102558 3.659879 4.716776 2.805163 5.501321 6.425057 6.715425 7.118230 2.524988 3.089195 0.000000 4.189791 2.186688 1.109064 2.786141 2.187334 3.918517 4.941679 5.065622 3.000423 4.206736 2.805870 6.202608 6.392803 7.291454 7.375011 3.093425 2.535333 1.774020 0.000000 2.771757 2.804126 2.181513 4.217034 1.111692 5.313563 6.626495 6.997182 4.781582 6.163840 2.177036 7.805708 8.412254 9.059014 9.329926 3.126992 2.550059 3.100319 2.541271 0.000000 2.720050 2.815632 2.188092 4.237019 1.107706 4.930403 6.327659 7.036304 5.233724 6.535263 2.164184 7.271855 8.448832 8.613085 9.139824 2.580692 3.117073 2.545085 3.104926 1.780507 0.000000 7.126083 2.759901 3.679687 2.164241 4.812969 1.098012 2.184077 3.474549 3.440007 3.928563 5.968581 2.734844 4.666647 4.125907 4.923852 2.426971 3.654596 3.380700 4.337763 5.369459 4.641970 0.000000 6.692648 2.749410 3.250872 2.190285 4.458472 3.428180 3.940090 3.453967 1.097298 2.161578 5.429741 5.374431 4.671149 6.192619 5.899090 3.789561 2.605656 3.871467 2.713116 4.357655 5.171753 4.340258 0.000000 8.959876 4.726094 5.308084 3.463117 6.722273 3.927441 3.470777 2.186394 2.165575 1.096894 7.590894 4.664343 2.742495 4.924627 4.133067 5.582664 4.841871 5.550240 4.786390 6.785904 7.357099 5.025429 2.493676 0.000000 2.044593 4.279189 2.840375 5.302853 2.186835 5.965731 7.138970 7.674907 6.003708 7.140968 1.103355 8.058619 8.969288 9.267578 9.681406 4.445937 4.788838 2.628150 3.183073 3.098790 2.511214 5.832350 5.879570 7.828386 0.000000 2.137729 4.258654 2.809199 5.262706 2.188806 6.263756 7.376836 7.603987 5.580737 6.765335 1.112346 8.517364 8.897141 9.653397 9.825766 4.781889 4.433890 3.137737 2.590018 2.545672 3.093512 6.411465 5.143880 7.253358 1.794142 0.000000 9.465922 5.166199 5.993069 4.135459 7.234965 2.740202 2.187005 3.473751 4.914760 4.661956 8.251617 1.096839 3.935714 2.167743 3.451037 4.923808 5.997561 5.507539 6.470863 7.839280 7.075068 2.504895 5.994648 5.619196 7.954813 8.620876 0.000000 10.923475 6.443797 7.119150 4.948494 8.633481 4.667884 3.476334 2.186276 4.131140 2.743030 9.501086 3.935727 1.096854 3.450143 2.168550 7.045946 6.795510 7.059224 6.788484 8.879504 9.100291 5.621946 4.835641 2.515083 9.525011 9.273418 5.032566 0.000000 11.656370 7.222675 8.015365 5.914362 9.401948 4.673167 3.456113 3.945222 6.191096 5.379317 10.343616 2.165484 3.438200 1.095627 2.190449 7.193034 7.958344 7.540702 8.255446 9.963120 9.389744 4.831463 7.270656 6.002937 10.037247 10.547196 2.499682 4.347933 0.000000 12.278983 7.720774 8.465275 6.220633 9.976375 5.384477 3.950528 3.455395 5.900561 4.675566 10.868374 3.440002 2.166453 2.191084 1.095572 8.028743 8.274744 8.163269 8.384319 10.392297 10.226208 6.001419 6.828268 4.841985 10.700702 10.822608 4.348205 2.502516 2.513671 0.000000 0.990669 5.186415 4.133748 6.563489 2.690824 7.548978 8.858546 9.267647 7.110849 8.446133 2.022034 9.953213 10.654588 11.218875 11.540276 5.349233 5.081799 4.644403 4.355536 2.535298 2.993258 7.472586 6.635592 9.009884 2.876838 2.427887 9.889987 11.107493 12.072559 12.592725 0.000000 1.8788993 0.1983405 0.1883508 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6591 LenP2D= 21881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.203016742603 -617.298255202776 -0.095238460173 -617.466991075340 -0.168735872563 -617.473136647305 -0.006145571966 -617.476206786815 -0.003070139509 -617.476324215356 -0.000117428541 -617.476329933214 -0.000005717858 -617.476334355873 -0.000004422659 -617.476538695373 -0.000204339500 -617.476538825628 -0.000000130255 -617.476538876611 -0.000000050983 -617.476539016847 -0.000000140236 -617.476539020676 -0.000000003829 -617.476539021044 -0.000000000368 -617.476539021077 -0.000000000033 -617.476539021073 0.000000000004 -617.476539021 16 6.148448616223e+02 -3.204524330767e+03 1.087893683887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71567274e-01 -6.47499258e-01 -1.62328115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 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 0.024169662 0.014808106 -0.000679274 -0.000237141 0.000323771 -0.006143771 0.001649039 -0.000722409 -0.001008229 0.010236839 -0.010245421 -0.006991585 -0.002260365 0.004103678 0.004894849 -0.012994579 0.006427572 0.002036503 0.005019477 0.016076949 -0.004954463 -0.005572095 -0.014685368 0.005813427 0.011550129 0.002969863 -0.003129004 -0.015365010 -0.001837234 0.005523710 -0.001693426 0.004158091 -0.001151149 0.015105573 0.000095235 -0.004372896 0.010177452 -0.012107674 0.000422393 -0.016212307 0.001890893 0.004001754 -0.012484971 0.010834819 0.000450785 0.000067000 0.001236952 0.002599451 0.001024537 -0.000947253 0.002567533 0.000218299 0.000137943 -0.001039944 -0.000088845 -0.001001970 -0.000068370 0.000668929 -0.003893250 0.000749657 -0.000113806 0.001119739 0.002531165 0.002741532 0.004673623 -0.002869368 0.003331721 -0.004562669 -0.000248379 -0.001778564 -0.004556108 0.001621429 -0.006096342 -0.003977353 -0.000067922 -0.007511213 -0.003348412 0.003903853 0.001561591 0.004916559 -0.001838574 -0.001939821 -0.004637242 0.001875207 -0.002320772 0.004168734 -0.000527047 -0.004609395 -0.001260461 0.001693657 0.003756873 -0.010159705 -0.005595401 0.024169662 0.006543222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.482156667411 -617.482980231857 -0.000823564446 -617.482980091116 0.000000140740 -617.482982244857 -0.000002153740 -617.483210523124 -0.000228278267 -617.483210589030 -0.000000065907 -617.483210730683 -0.000000141653 -617.483210834951 -0.000000104267 -617.483210849195 -0.000000014244 -617.483210849918 -0.000000000724 -617.483210849963 -0.000000000044 -617.483210849973 -0.000000000011 -617.483210850 12 6.142138445898e+02 -3.181731725631e+03 1.076846581236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.754564 -9.940480 -9.915685 -9.915091 -9.914881 -9.906728 -9.906666 -9.906316 -9.905841 -9.905503 -9.905303 -9.902813 -9.902369 -9.901018 -9.897856 -0.919615 -0.794156 -0.753420 -0.723809 -0.700549 -0.682208 -0.655578 -0.635216 -0.580440 -0.560647 -0.539992 -0.537174 -0.525038 -0.460991 -0.454553 -0.449448 -0.434073 -0.419923 -0.399304 -0.395349 -0.383138 -0.376920 -0.370061 -0.363404 -0.354786 -0.343967 -0.335716 -0.329490 -0.316276 -0.305747 -0.296826 -0.289157 -0.286286 -0.283131 -0.267020 -0.254030 -0.218653 -0.212738 -0.192894 -0.068679 -0.040939 -0.009402 0.039942 0.047798 0.080633 0.086443 0.099422 0.108465 0.115390 0.119381 0.122756 0.131681 0.133927 0.136801 0.141103 0.142542 0.160020 0.167593 0.174297 0.178369 0.183857 0.192592 0.198602 0.213281 0.217544 0.220597 0.228989 0.239047 0.245182 0.250361 0.257225 0.268675 0.284657 0.290613 0.297250 0.299645 0.302831 0.311930 0.323262 0.335462 0.338126 0.345753 0.353763 0.357731 0.364572 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2.992018 2.830041 2.907344 2.972369 3.027919 2.923912 2.823613 2.795250 2.924367 2.939635 3.001508 2.574800 3.017694 2.890837 2.803734 2.903369 2.588624 2.615961 2.623278 2.608838 2.614253 2.799779 2.831748 2.792576 2.734950 2.818896 2.823566 2.858581 2.888555 2.945924 4.622054 57.410343 57.410752 57.410062 57.412071 57.401388 57.403587 57.400767 57.388766 57.382882 57.396575 57.404602 57.399395 57.388524 57.378744 105.851693 6.142138445898D+02 PT1225.400S Sat Jan 6 22:14:43 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 28 29 30 31 O C C C C C 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 -0.429096 -0.581159 -0.385288 0.539532 -0.384200 -0.635447 0.365110 0.361308 -0.421366 -0.424167 -0.344332 -0.428858 -0.407389 -0.247073 -0.247949 0.214235 0.207731 0.219257 0.214541 0.189365 0.220305 0.250039 0.238426 0.236943 0.217093 0.189009 0.241677 0.240176 0.230477 0.230666 0.330430 0.00000 -9.90673 -9.90667 -9.90632 -9.90584 -9.90550 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85947 0.94883 0.90583 1.03428 1.14677 1.24874 0.32764 0.37610 0.45748 1.17426 0.81415 0.72091 0.69506 0.86305 0.93049 0.88072 0.08204 0.25505 0.14995 1.17432 0.81425 0.72507 0.61872 0.85075 0.92316 0.87487 0.05397 0.21366 0.12863 1.17441 0.81395 0.75537 0.40185 0.89997 0.89868 0.77638 -0.13788 -0.24298 0.12864 1.17430 0.81423 0.72656 0.60870 0.86124 0.91918 0.87961 0.08581 0.18890 0.12218 1.17436 0.81391 0.74747 0.59166 0.90589 0.91681 0.79698 0.17443 0.25490 0.25904 1.17436 0.81382 0.75567 0.43740 0.91474 0.89953 0.79034 -0.06858 -0.21734 0.12500 1.17436 0.81385 0.75540 0.45177 0.91323 0.89904 0.79424 -0.08295 -0.22195 0.12764 1.17438 0.81402 0.74970 0.56075 0.92064 0.90585 0.78697 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-0.000077223 -0.000043861 184.14919999999995 AuxInfo=1/0/N:15,14,3,5,2,13,12,9,10,11,6,4,8,7,1/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s4;s8s9;s1s5;s7;s8;s12;s13s14;s2;s2;s3;s3;s5;s5;s6;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228275 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,3,5,2,13,12,9,10,11,6,4,8,7,1/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s4;s8s9;s1s5;s7;s8;s12;s13s14;s2;s2;s3;s3;s5;s5;s6;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2759.inp" -scrdir="/scratch/" chk=000228275-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 000228275 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 16 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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 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| 0.000499 0.000110 0.074627 0.031140 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.227224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.1880595641 182 424 182 54 54 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 31 31 31 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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,3,5,2,13,12,9,10,11,6,4,8,7,1/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s4;s8s9;s1s5;s7;s8;s12;s13s14;s2;s2;s3;s3;s5;s5;s6;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.085075 0.000000 3.881624 1.554340 0.000000 6.404875 1.520718 2.562316 0.000000 2.508650 2.576842 1.545504 3.935693 0.000000 7.268793 2.549774 3.519453 1.399824 4.859546 0.000000 8.562425 3.877419 4.750299 2.476223 6.182766 1.434186 0.000000 9.051088 4.396591 5.181194 2.876357 6.682381 2.485206 1.449469 0.000000 7.047656 2.561159 3.288837 1.438172 4.681300 2.439578 2.842849 2.460612 0.000000 8.337828 3.850204 4.545965 2.468522 6.005963 2.830570 2.478696 1.434458 1.394509 0.000000 1.473700 3.952827 2.567017 5.129182 1.538846 6.004099 7.232195 7.663704 5.723068 6.963768 0.000000 9.579280 5.060331 5.900661 3.794191 7.270809 2.510966 1.434546 2.482382 4.277162 3.784273 8.282818 0.000000 10.419094 5.830223 6.570118 4.309854 8.087488 3.790662 2.486202 1.433801 3.782610 2.512693 9.007992 2.838875 0.000000 10.845625 6.312731 7.117297 4.938794 8.545134 3.783888 2.462573 2.849657 5.120559 4.283693 9.505411 1.397173 2.451921 0.000000 11.230417 6.640345 7.408336 5.148936 8.908697 4.288918 2.855030 2.461041 4.921572 3.784353 9.833536 2.453913 1.397146 1.431817 0.000000 5.190310 1.107228 2.178977 2.165424 2.797343 2.661855 4.088270 4.904367 3.457007 4.621012 4.230028 5.046287 6.309582 6.390366 6.934448 0.000000 5.194362 1.109171 2.176100 2.166259 2.782999 3.351242 4.571955 4.885878 2.765139 4.117671 4.219890 5.820764 6.297580 7.012797 7.218685 1.778321 0.000000 4.165805 2.183004 1.108268 2.796118 2.185765 3.362857 4.516462 5.102558 3.659879 4.716777 2.805163 5.501322 6.425057 6.715425 7.118231 2.524989 3.089196 0.000000 4.189791 2.186688 1.109065 2.786142 2.187334 3.918518 4.941680 5.065622 3.000423 4.206736 2.805870 6.202608 6.392804 7.291455 7.375012 3.093426 2.535334 1.774021 0.000000 2.771757 2.804126 2.181513 4.217034 1.111692 5.313564 6.626495 6.997182 4.781582 6.163840 2.177036 7.805708 8.412254 9.059014 9.329926 3.126991 2.550060 3.100319 2.541271 0.000000 2.720050 2.815632 2.188092 4.237019 1.107705 4.930404 6.327658 7.036304 5.233724 6.535263 2.164184 7.271855 8.448832 8.613085 9.139824 2.580691 3.117074 2.545084 3.104926 1.780506 0.000000 7.126083 2.759901 3.679687 2.164241 4.812969 1.098012 2.184077 3.474549 3.440008 3.928563 5.968581 2.734844 4.666647 4.125907 4.923852 2.426971 3.654596 3.380700 4.337763 5.369459 4.641970 0.000000 6.692648 2.749410 3.250873 2.190285 4.458473 3.428180 3.940090 3.453966 1.097298 2.161578 5.429742 5.374431 4.671149 6.192619 5.899090 3.789562 2.605657 3.871468 2.713116 4.357656 5.171753 4.340258 0.000000 8.959876 4.726094 5.308084 3.463117 6.722274 3.927441 3.470777 2.186394 2.165575 1.096895 7.590895 4.664343 2.742496 4.924627 4.133067 5.582665 4.841871 5.550240 4.786390 6.785904 7.357099 5.025429 2.493676 0.000000 2.044593 4.279189 2.840375 5.302854 2.186835 5.965731 7.138971 7.674907 6.003709 7.140968 1.103355 8.058620 8.969289 9.267578 9.681406 4.445937 4.788839 2.628151 3.183074 3.098790 2.511214 5.832350 5.879571 7.828387 0.000000 2.137729 4.258653 2.809199 5.262707 2.188807 6.263756 7.376836 7.603987 5.580737 6.765335 1.112346 8.517364 8.897142 9.653397 9.825767 4.781888 4.433890 3.137737 2.590018 2.545671 3.093511 6.411464 5.143881 7.253358 1.794142 0.000000 9.465922 5.166200 5.993070 4.135459 7.234966 2.740202 2.187005 3.473752 4.914760 4.661956 8.251618 1.096839 3.935714 2.167743 3.451036 4.923808 5.997561 5.507539 6.470863 7.839280 7.075069 2.504896 5.994648 5.619196 7.954814 8.620876 0.000000 10.923475 6.443798 7.119151 4.948494 8.633482 4.667884 3.476335 2.186276 4.131141 2.743031 9.501086 3.935727 1.096854 3.450143 2.168550 7.045947 6.795510 7.059225 6.788485 8.879505 9.100292 5.621946 4.835641 2.515083 9.525012 9.273419 5.032566 0.000000 11.656371 7.222676 8.015366 5.914363 9.401949 4.673167 3.456114 3.945222 6.191096 5.379317 10.343617 2.165485 3.438199 1.095627 2.190448 7.193035 7.958344 7.540703 8.255447 9.963120 9.389744 4.831463 7.270656 6.002937 10.037248 10.547196 2.499682 4.347933 0.000000 12.278984 7.720775 8.465275 6.220633 9.976376 5.384477 3.950528 3.455396 5.900561 4.675567 10.868375 3.440003 2.166453 2.191084 1.095572 8.028744 8.274744 8.163270 8.384320 10.392298 10.226209 6.001419 6.828268 4.841986 10.700703 10.822608 4.348205 2.502516 2.513670 0.000000 0.990669 5.186414 4.133747 6.563489 2.690823 7.548977 8.858546 9.267646 7.110849 8.446133 2.022034 9.953213 10.654588 11.218875 11.540275 5.349232 5.081799 4.644402 4.355536 2.535297 2.993257 7.472585 6.635592 9.009884 2.876837 2.427886 9.889987 11.107493 12.072559 12.592725 0.000000 C14H16O 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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,3,5,2,13,12,9,10,11,6,4,8,7,1/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s4;s8s9;s1s5;s7;s8;s12;s13s14;s2;s2;s3;s3;s5;s5;s6;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8788991 0.1983405 0.1883508 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= 7503 NPrTT= 38038 LenC2= 6591 LenP2D= 21881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.228852567283 -617.316704034750 -0.087851467468 -617.472738834204 -0.156034799453 -617.479319832613 -0.006580998409 -617.483209861773 -0.003890029160 -617.483341191416 -0.000131329643 -617.483348409143 -0.000007217727 -617.483353557254 -0.000005148111 -617.483200901294 0.000152655960 -617.483200907465 -0.000000006171 -617.483201057537 -0.000000150072 -617.483201158945 -0.000000101409 -617.483201163744 -0.000000004798 -617.483201164007 -0.000000000263 -617.483201164028 -0.000000000022 -617.483201164035 -0.000000000007 -617.483201164 16 6.142139939029e+02 -3.181731782243e+03 1.076846527612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 5.02D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 1.21D+02 1.85D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 5.10D-01 6.18D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 1.10D-04 1.07D-03. 52 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 2.48D-08 2.29D-05. 3 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 2.33D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 9.37D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.275 14.459 148.822 25.660 -3.643 90.440 414.063 37.025 321.795 68.236 -11.908 148.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1507S Sat Jan 6 22:21:14 2018 -18.75456 -9.94048 -9.91569 -9.91509 -9.91488 -9.90673 -9.90667 -9.90631 -9.90584 -9.90551 -9.90531 -9.90282 -9.90236 -9.90101 -9.89785 -0.91962 -0.79416 -0.75342 -0.72381 -0.70055 -0.68221 -0.65558 -0.63522 -0.58044 -0.56065 -0.53999 -0.53717 -0.52504 -0.46099 -0.45455 -0.44944 -0.43407 -0.41992 -0.39930 -0.39535 -0.38314 -0.37692 -0.37006 -0.36341 -0.35479 -0.34397 -0.33572 -0.32949 -0.31628 -0.30575 -0.29683 -0.28916 -0.28629 -0.28313 -0.26702 -0.25404 -0.21865 -0.21274 -0.19290 -0.06868 -0.04095 -0.00939 0.03995 0.04780 0.08064 0.08645 0.09943 0.10848 0.11540 0.11938 0.12276 0.13168 0.13392 0.13681 0.14111 0.14254 0.16002 0.16758 0.17430 0.17837 0.18386 0.19259 0.19859 0.21326 0.21755 0.22059 0.22899 0.23905 0.24517 0.25035 0.25723 0.26871 0.28468 0.29063 0.29726 0.29963 0.30284 0.31193 0.32328 0.33543 0.33813 0.34574 0.35373 0.35772 0.36459 0.36841 0.37311 0.37694 0.38632 0.39293 0.39487 0.39706 0.40923 0.41443 0.41948 0.43209 0.43748 0.44037 0.46799 0.47030 0.47300 0.48734 0.49588 0.52161 0.53529 0.55506 0.57431 0.58519 0.58656 0.62851 0.63772 0.64625 0.66000 0.67582 0.69079 0.74404 0.75951 0.76476 0.78269 0.81322 0.83518 0.84912 0.86551 0.89377 0.92606 0.93342 0.94381 0.95818 0.96997 0.98139 0.99671 1.00306 1.02838 1.03228 1.04801 1.06779 1.09477 1.12621 1.13271 1.14258 1.16156 1.17558 1.20799 1.22190 1.22961 1.29154 1.31849 1.36088 1.42427 1.44389 1.48263 1.64285 22.29106 22.46238 22.49928 22.55775 22.57041 22.58479 22.60467 22.65899 22.67112 22.68730 22.69613 22.74794 22.76702 22.79532 41.48568 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 28 29 30 31 O C C C C C 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 -0.437523 -0.565605 -0.377463 0.531655 -0.380568 -0.635360 0.374937 0.375240 -0.411520 -0.427191 -0.329962 -0.426711 -0.407384 -0.244426 -0.244697 0.211506 0.203848 0.214918 0.207686 0.184178 0.218784 0.242175 0.230869 0.233388 0.218049 0.183873 0.237757 0.236426 0.226998 0.227038 0.329086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.108437 -0.150251 0.045141 0.531655 0.022394 -0.393185 0.374937 0.375240 -0.180651 -0.193804 0.071960 -0.188954 -0.170958 -0.017428 -0.017659 0.00000 -3.70266500e-01 5.63910116e-01 3.19723295e-01 2.38274649e+02 1.44585379e+01 1.48822001e+02 2.56596134e+01 -3.64329489e+00 9.04398591e+01 -11.7426 -6.3285 -2.0121 0.0002 0.0005 0.0006 17.0194 43.0816 51.2179 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 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|A|A|A|A|A|A|A|A|A|A|A|A 15.7229 43.0327 51.1888 89.6288 121.6719 136.1571 176.2592 182.1038 249.1606 276.4404 315.3778 347.6561 397.9065 404.3675 435.2806 478.3256 492.8113 513.6146 553.4203 622.2169 659.1004 724.9803 743.0232 758.7304 759.5090 787.5254 793.7443 831.8143 868.6674 877.7094 908.4336 919.5627 942.9349 956.0365 958.1673 975.9361 990.5262 1022.3380 1024.6824 1043.1249 1060.4478 1075.3404 1111.8258 1125.3417 1159.1012 1171.2235 1184.8378 1226.4159 1235.4102 1240.9183 1263.7836 1275.0490 1284.7142 1285.6886 1302.7812 1332.5826 1352.8991 1360.3692 1380.8754 1409.9103 1424.5194 1434.2958 1463.7541 1465.9337 1467.1271 1477.9111 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