Gaussian 09 GINC-KIMIK2079 CBGUSER 000284603 EM64L-G09RevD.01 29-Mar-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 180.11589999999995 0 1 AuxInfo=1/0/N:11,7,8,14,9,6,12,10,5,13,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.3,12.1/rA:32OOO1CCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s5;s4;s4;s6;s9;s10;s10;s2s3s12;s2;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4474.inp" -scrdir="/scratch/" chk=000284603.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284603 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 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 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 4 5 13 14 13 5 7 8 6 15 9 16 17 18 19 20 21 22 23 10 24 25 11 12 26 27 28 13 29 30 31 32 1.4707 1.4658 1.3854 1.4509 1.2139 1.5198 1.5032 1.5057 1.5105 1.0953 1.5339 1.1107 1.1106 1.0995 1.0963 1.0991 1.0963 1.0985 1.0996 1.5082 1.111 1.1105 1.4877 1.3482 1.0957 1.1022 1.1092 1.462 1.0945 1.0946 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 13 1 1 5 5 7 1 1 4 4 6 5 5 5 9 9 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 10 10 24 9 9 11 10 10 10 26 26 27 10 10 13 2 2 3 2 2 2 30 30 31 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 7 8 7 8 8 6 15 6 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 3 12 12 30 31 32 31 32 32 116.3902 114.8829 114.2794 121.5027 118.5532 115.6335 115.0715 112.912 122.7356 118.8206 114.868 110.7685 109.3739 110.2147 110.4056 110.8304 105.0967 111.0058 111.4416 111.9307 107.7803 106.3339 108.1118 111.4111 111.5534 111.648 107.7311 107.9984 106.2512 111.1054 109.9356 109.7357 109.7761 111.068 105.0498 116.2419 120.0589 123.6982 113.383 110.7821 112.2039 107.4686 107.4508 105.0945 124.261 121.6311 114.1079 120.5091 108.5139 130.9754 102.6286 109.5861 109.659 112.0572 112.0373 110.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 15 15 15 5 5 5 16 16 16 17 17 17 6 6 24 24 25 25 9 9 9 12 12 12 9 9 11 11 10 10 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 14 14 14 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 3 12 30 31 32 6 15 6 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 16 17 9 16 17 9 16 17 10 24 25 10 24 25 10 24 25 11 12 11 12 11 12 26 27 28 26 27 28 13 29 13 29 2 3 2 3 -0.2022 -179.7941 -179.2942 61.4838 -60.0618 -0.1991 157.3688 -155.8637 1.7041 80.4158 -159.4365 -38.2273 147.5918 -92.2605 28.9487 -56.0783 64.0693 -174.7215 148.2303 -91.3319 27.3855 82.0496 -157.5126 -38.7952 -75.0148 45.423 164.1405 152.5656 -85.5212 29.5463 84.6192 -153.4676 -38.4 -73.7582 48.155 163.2225 178.2891 -59.9899 55.0701 56.9824 178.7034 -66.2366 -59.0488 62.6722 177.7323 70.3546 -109.291 -51.4594 128.8949 -167.1943 13.1601 31.3699 -89.5537 153.3332 -148.9987 90.0777 -27.0354 -178.7178 1.3021 1.6642 -178.3159 -176.7722 3.6935 3.2092 -176.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6372 LenP2D= 20906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.58D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00192 0.00332 0.00515 0.00654 0.00720 0.00945 0.01045 0.01540 0.01889 0.02043 0.02080 0.02308 0.02761 0.03298 0.03770 0.04087 0.04882 0.05420 0.05651 0.05744 0.05805 0.05909 0.06305 0.07034 0.07456 0.08103 0.09415 0.10148 0.10626 0.11999 0.12756 0.12927 0.14416 0.14605 0.15863 0.15955 0.15979 0.15998 0.16000 0.16002 0.16005 0.16010 0.16018 0.16035 0.16071 0.16124 0.16412 0.19023 0.21478 0.22160 0.22526 0.23278 0.23631 0.25033 0.25208 0.25431 0.26895 0.27954 0.29474 0.30186 0.31151 0.31438 0.31798 0.32020 0.32294 0.32508 0.32538 0.32577 0.32629 0.33384 0.33472 0.33726 0.33764 0.33787 0.33916 0.33999 0.34100 0.34147 0.34199 0.34223 0.34299 0.34305 0.34435 0.35049 0.39225 0.40306 0.47223 0.60222 0.93219 RFO step: Lambda=-9.71056392D-09. 1 2 0.00113164 0.00000057 0.00000042 0.00000002 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 A56 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 2.89026 2.86128 2.66590 2.79509 2.38091 2.85077 2.87369 2.87593 2.86872 2.08405 2.94394 2.09250 2.08529 2.08870 2.09098 2.08172 2.09105 2.08889 2.08500 2.87634 2.09843 2.09132 2.86114 2.59241 2.09162 2.09436 2.07754 2.78859 2.07086 2.07717 2.08524 2.08521 2.01110 1.99963 1.98140 2.13017 2.06745 2.01400 2.04375 1.96360 2.18231 2.02034 1.99219 1.93639 1.90183 1.92004 1.91204 1.92863 1.86330 1.91668 1.92978 1.95805 1.88052 1.87985 1.89665 1.93341 1.93058 1.93447 1.88509 1.89473 1.88394 1.97865 1.88521 1.90716 1.90085 1.92036 1.86805 2.02919 2.08089 2.17310 1.92594 1.92388 1.95261 1.86148 1.92135 1.87576 2.20539 2.08592 1.99186 2.12192 1.90208 2.25919 1.83022 1.92738 1.92750 1.93921 1.93968 1.89954 -0.00106 -3.14046 -3.12905 1.06380 -1.03810 0.04343 2.71816 -2.68233 -0.00760 1.31353 -2.89676 -0.77641 2.50892 -1.70137 0.41897 -1.03670 1.03619 -3.12665 2.82502 -1.36841 0.72060 1.65312 -2.54031 -0.45131 -1.09976 0.98999 3.07899 2.82400 -1.35266 0.68451 1.56908 -2.60758 -0.57041 -1.11220 0.99433 3.03149 3.07867 -1.09648 0.92990 0.97819 3.08624 -1.17057 -1.07001 1.03803 3.06440 1.05433 -2.08610 -1.04486 2.09790 -3.08738 0.05539 0.74605 -1.30551 2.89157 -2.39678 1.83485 -0.25126 -3.13242 0.00301 0.01044 -3.13731 3.13090 -0.00826 -0.00481 3.13921 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 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-0.00047 -0.00036 -0.00035 -0.00036 -0.00024 0.00018 0.00004 0.00006 -0.00008 -0.00101 -0.00107 -0.00088 -0.00094 2.89037 2.86124 2.66579 2.79510 2.38091 2.85077 2.87367 2.87589 2.86873 2.08405 2.94386 2.09251 2.08529 2.08870 2.09099 2.08172 2.09105 2.08890 2.08500 2.87638 2.09844 2.09132 2.86113 2.59239 2.09163 2.09437 2.07754 2.78866 2.07086 2.07716 2.08524 2.08521 2.01110 1.99954 1.98137 2.13006 2.06746 2.01414 2.04378 1.96363 2.18228 2.02027 1.99222 1.93649 1.90180 1.91996 1.91205 1.92867 1.86325 1.91668 1.92983 1.95801 1.88051 1.87985 1.89664 1.93345 1.93061 1.93445 1.88506 1.89473 1.88392 1.97872 1.88525 1.90719 1.90079 1.92033 1.86800 2.02916 2.08087 2.17316 1.92596 1.92388 1.95264 1.86148 1.92140 1.87565 2.20537 2.08594 1.99185 2.12198 1.90208 2.25912 1.83019 1.92739 1.92747 1.93923 1.93968 1.89956 -0.00105 -3.14050 -3.12950 1.06334 -1.03857 0.04360 2.71815 -2.68230 -0.00775 1.31339 -2.89688 -0.77653 2.50866 -1.70161 0.41873 -1.03686 1.03606 -3.12678 2.82489 -1.36853 0.72046 1.65304 -2.54038 -0.45139 -1.09991 0.98985 3.07884 2.82329 -1.35331 0.68374 1.56829 -2.60831 -0.57126 -1.11279 0.99379 3.03084 3.07893 -1.09623 0.93014 0.97842 3.08645 -1.17037 -1.06976 1.03827 3.06463 1.05403 -2.08651 -1.04521 2.09744 -3.08762 0.05503 0.74559 -1.30598 2.89121 -2.39712 1.83449 -0.25150 -3.13224 0.00305 0.01051 -3.13739 3.12989 -0.00934 -0.00569 3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.004990 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 4 5 13 14 13 5 7 8 6 15 9 16 17 18 19 20 21 22 23 10 24 25 11 12 26 27 28 13 29 30 31 32 1.5295 1.5141 1.4107 1.4791 1.2599 1.5086 1.5207 1.5219 1.5181 1.1028 1.5579 1.1073 1.1035 1.1053 1.1065 1.1016 1.1065 1.1054 1.1033 1.5221 1.1104 1.1067 1.514 1.3718 1.1068 1.1083 1.0994 1.4757 1.0959 1.0992 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 13 1 1 5 5 7 1 1 4 4 6 5 5 5 9 9 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 10 10 24 9 9 11 10 10 10 26 26 27 10 10 13 2 2 3 2 2 2 30 30 31 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 7 8 7 8 8 6 15 6 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 3 12 12 30 31 32 31 32 32 115.2275 114.5701 113.526 122.0497 118.4562 115.3934 117.0982 112.506 125.0371 115.7571 114.1441 110.9468 108.9666 110.0103 109.5516 110.5026 106.7591 109.8178 110.5684 112.1882 107.7457 107.7076 108.6699 110.7764 110.6142 110.8369 108.0077 108.5603 107.9418 113.3686 108.0144 109.2724 108.9109 110.0287 107.0313 116.264 119.2264 124.5095 110.3483 110.2301 111.8761 106.6551 110.0852 107.4733 126.3596 119.5143 114.1253 121.5769 108.981 129.442 104.8638 110.4308 110.4374 111.1085 111.1355 108.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 15 15 15 5 5 5 16 16 16 17 17 17 6 6 24 24 25 25 9 9 9 12 12 12 9 9 11 11 10 10 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 13 13 14 14 14 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 3 12 30 31 32 6 15 6 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 16 17 9 16 17 9 16 17 10 24 25 10 24 25 10 24 25 11 12 11 12 11 12 26 27 28 26 27 28 13 29 13 29 2 3 2 -0.061 -179.9349 -179.2816 60.951 -59.4787 2.4885 155.7394 -153.6864 -0.4356 75.2598 -165.9719 -44.4852 143.7503 -97.4814 24.0052 -59.3987 59.3696 -179.1438 161.862 -78.4038 41.2871 94.7167 -145.5492 -25.8582 -63.0118 56.7224 176.4133 161.8036 -77.5015 39.2196 89.9017 -149.4033 -32.6822 -63.7243 56.9706 173.6917 176.3947 -62.8234 53.2793 56.0464 176.8283 -67.0689 -61.3072 59.4747 175.5775 60.4084 -119.5246 -59.8659 120.201 -176.8936 3.1733 42.7457 -74.8002 165.675 -137.3252 105.1289 -14.3959 -179.4744 0.1723 0.5984 -179.7549 179.3874 -0.4735 -0.2757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:11,7,8,14,9,6,12,10,5,13,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.3,12.1/rA:32OOO1CCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s5;s4;s4;s6;s9;s10;s10;s2s3s12;s2;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.103405 0.000000 7.800837 2.258473 0.000000 1.470681 8.104273 7.735518 0.000000 1.465838 6.894354 6.779052 1.519842 0.000000 2.511306 5.638793 5.336123 2.659753 1.510472 0.000000 2.506609 8.300600 7.535884 1.503243 2.637678 3.122178 0.000000 2.500228 9.161283 8.985961 1.505708 2.600905 3.971373 2.546623 0.000000 3.789278 4.766394 4.521915 3.408884 2.505505 1.533913 3.634086 4.507110 0.000000 4.979911 3.601561 3.024222 4.764299 3.843531 2.508722 4.735556 5.967313 1.508213 0.000000 5.368025 4.347350 2.923668 5.152922 4.529130 3.151801 4.708366 6.491979 2.544043 1.487695 0.000000 5.962493 2.311558 2.436958 5.843057 4.734604 3.463776 5.994177 6.943231 2.475770 1.348222 2.501316 0.000000 7.253903 1.385431 1.213936 7.196121 6.111393 4.747313 7.211825 8.356727 3.857948 2.484870 2.997043 1.462027 0.000000 9.448189 1.450949 2.658790 9.483489 8.288021 6.978305 9.599011 10.580474 6.141463 4.867323 5.344449 3.665808 2.410739 0.000000 2.144381 6.929264 7.163044 2.261518 1.095266 2.207387 3.586332 2.791429 2.927864 4.286155 5.230586 4.924910 6.343141 8.354192 0.000000 2.982255 5.262141 5.199581 3.524719 2.151339 1.110699 4.142266 4.751179 2.185084 2.745863 3.514778 3.351226 4.532259 6.567118 2.483843 0.000000 2.601635 6.061257 5.350947 2.830089 2.161988 1.110578 2.824176 4.308393 2.190395 2.768627 2.845508 3.909208 5.001639 7.298005 3.098676 1.763399 0.000000 2.951068 9.362384 8.508748 2.157237 3.496174 4.104782 1.099527 2.799547 4.726932 5.785240 5.629552 7.062657 8.246386 10.640930 4.395997 5.056243 3.692422 0.000000 3.425622 8.188614 7.405687 2.160172 3.178801 3.533803 1.096258 2.864005 3.575377 4.647546 4.629255 5.891523 7.093864 9.477450 4.010186 4.632501 3.364323 1.773951 0.000000 2.663877 7.768644 6.812454 2.168418 2.781973 2.749413 1.099136 3.495553 3.369569 4.197517 3.933807 5.506255 6.604226 8.998043 3.857118 3.708573 2.103625 1.759777 1.777370 0.000000 3.386589 9.026606 8.928465 2.162025 3.062099 4.291248 2.949181 1.096334 4.452502 5.926918 6.538826 6.840760 8.263759 10.451119 3.119092 5.136711 4.744423 3.336789 2.851232 3.940503 0.000000 3.037271 10.131493 9.808502 2.165470 3.506239 4.811681 2.736510 1.098540 5.410340 6.818511 7.175162 7.876564 9.258524 11.533384 3.816242 5.619112 4.955694 2.540981 3.092188 3.750578 1.772659 0.000000 2.596012 9.379459 9.420165 2.167474 2.767306 4.267719 3.479748 1.099630 4.936776 6.414283 7.090448 7.258689 8.695971 10.814673 2.588574 4.835589 4.748823 3.726977 3.904199 4.305888 1.776555 1.758433 0.000000 3.925586 5.520003 5.043397 3.151749 2.757575 2.179281 3.066484 4.151296 1.110979 2.154724 2.756161 3.246113 4.525969 6.848804 3.316428 3.104554 2.549126 4.149075 2.726973 2.953568 3.950676 4.955157 4.791068 0.000000 4.159130 4.678159 4.936735 3.749737 2.715202 2.176343 4.285510 4.559278 1.110484 2.170717 3.483006 2.598269 4.054625 6.115218 2.706682 2.563529 3.105772 5.372410 4.165595 4.237147 4.359432 5.571708 4.824936 1.762993 0.000000 5.160865 5.324968 3.877630 4.728559 4.429792 3.273708 4.020441 6.028279 2.687631 2.169733 1.095723 3.366838 3.985491 6.333245 5.252590 3.927506 2.819611 4.877540 3.820517 3.274617 6.042229 6.600586 6.761592 2.460510 3.706243 0.000000 5.192339 4.707605 3.234118 5.256495 4.579762 3.142742 4.836014 6.697949 3.057876 2.142847 1.102232 3.036998 3.405339 5.621612 5.341142 3.303448 2.592838 5.667492 4.990712 3.910314 6.918118 7.332709 7.232661 3.438481 4.041231 1.772176 0.000000 6.477146 4.036147 2.205234 6.228420 5.609463 4.223570 5.717858 7.534037 3.462914 2.165831 1.109220 2.703547 2.657766 4.802093 6.260164 4.494004 3.944108 6.611489 5.539066 4.944628 7.511025 8.212415 8.151217 3.627570 4.264287 1.777622 1.755577 0.000000 6.041750 2.370866 3.314100 5.938830 4.714716 3.668660 6.333458 6.877649 2.703726 2.136235 3.500843 1.094523 2.154703 3.821486 4.656214 3.440072 4.367895 7.422657 6.237005 5.993828 6.719895 7.886299 7.059055 3.553488 2.362846 4.271609 4.002675 3.784520 0.000000 9.983640 1.999433 3.709743 10.048816 8.783319 7.563661 10.294478 11.064380 6.739509 5.599735 6.254849 4.305989 3.263393 1.094554 8.721001 7.077838 7.997540 11.356398 10.180551 9.756102 10.908874 12.060584 11.212717 7.496233 6.553530 7.243039 6.537350 5.798023 4.196897 0.000000 9.939785 2.089896 2.658438 9.839017 8.752782 7.433577 9.824549 10.925947 6.447518 5.121195 5.443201 4.022615 2.702608 1.094426 8.882506 7.164833 7.697699 10.858828 9.597017 9.229459 10.724115 11.849653 11.249594 7.007370 6.468505 6.338206 5.851004 4.732118 4.300974 1.815357 0.000000 9.512002 2.090899 2.642836 9.676730 8.469411 7.086742 9.748155 10.867993 6.438426 5.093665 5.372296 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4.221064 4.655419 4.978023 3.815276 2.722238 2.188551 4.466197 4.587151 1.106677 2.166873 3.514879 2.576501 4.049901 6.122472 2.603828 2.567439 3.105974 5.541748 4.443004 4.391911 4.527975 5.645310 4.613387 1.782605 0.000000 5.394616 5.353623 3.920218 4.939630 4.511904 3.293845 4.362713 6.235679 2.734438 2.163995 1.106839 3.352845 4.011592 6.375058 5.267465 3.892178 2.823664 5.278027 4.238326 3.593575 6.205693 6.939486 6.829083 2.546951 3.759181 0.000000 5.143210 5.039149 3.537762 5.205893 4.428060 2.963680 4.912549 6.646085 2.968057 2.163589 1.108288 3.182118 3.694662 6.000550 5.158291 3.062807 2.448611 5.773448 5.163837 3.995108 6.878831 7.348453 7.060258 3.386440 3.941511 1.776671 0.000000 6.602095 4.113183 2.241517 6.389836 5.635068 4.196747 6.031226 7.701809 3.513980 2.177476 1.099387 2.716501 2.708358 4.883189 6.222107 4.375167 3.917696 6.966435 5.984839 5.221974 7.708384 8.489236 8.138563 3.756410 4.323101 1.808180 1.780072 0.000000 6.209734 2.405711 3.363539 6.018076 4.803126 3.823938 6.514636 6.867068 2.681198 2.136366 3.537737 1.095852 2.168040 3.884389 4.656500 3.704796 4.537654 7.605392 6.459427 6.203637 6.785663 7.921435 6.832206 3.442506 2.283342 4.234366 4.109800 3.801608 0.000000 10.339274 2.056710 3.782692 10.288443 9.030158 7.878435 10.650930 11.184390 6.852791 5.727047 6.425633 4.405305 3.324066 1.099189 8.874672 7.505860 8.374761 11.733014 10.556774 10.166380 11.071961 12.236487 11.109899 7.515358 6.600048 7.305825 6.943278 5.901551 4.317550 0.000000 10.214604 2.131862 2.703970 10.029240 8.921184 7.643808 10.133162 11.030397 6.527278 5.201681 5.554937 4.081050 2.737768 1.103463 8.966391 7.446172 7.942943 11.197685 9.952154 9.564084 10.862651 12.036394 11.136051 7.014839 6.524344 6.330344 6.187466 4.813908 4.385128 1.816446 0.000000 9.841156 2.131930 2.684863 9.927611 8.674148 7.347149 10.149073 11.017782 6.528194 5.197145 5.544945 4.075541 2.727091 1.103445 8.706837 6.904992 7.647696 11.183742 10.163438 9.505371 11.026101 12.005234 11.031672 7.244327 6.544068 6.518558 5.878926 4.891761 4.383869 1.816724 1.794838 0.000000 1.9621455 0.2018214 0.1935401 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6321 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.57D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.404512000537 -654.441253409054 -0.036741408517 -654.621996128419 -0.180742719366 -653.946405130214 0.675590998205 -654.669807022277 -0.723401892063 -654.736782579589 -0.066975557312 -654.738922968318 -0.002140388728 -654.738997721052 -0.000074752734 -654.739020001096 -0.000022280045 -654.739023605828 -0.000003604731 -654.738907283554 0.000116322274 -654.738907551952 -0.000000268399 -654.738907490164 0.000000061788 -654.738907607975 -0.000000117810 -654.738907615733 -0.000000007758 -654.738907616461 -0.000000000728 -654.738907616526 -0.000000000064 -654.738907616551 -0.000000000025 -654.738907617 18 6.522935699906e+02 -3.289634531700e+03 1.101965163309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47680558e-01 -3.96473576e-02 -8.70753813e-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 32 8 8 8 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 1 1 0.019039461 -0.009618468 0.035232649 0.005829448 -0.020028565 -0.009563984 -0.020783640 0.060864521 0.028912537 -0.005418290 -0.001616070 -0.013100059 -0.008017409 0.004878762 -0.003416933 0.001541746 0.000097891 0.008539878 -0.003677465 0.008466304 0.004163056 0.006713536 -0.004518431 -0.004290638 -0.002561485 -0.002992912 -0.010648837 0.014271342 0.004116840 -0.009031605 -0.011873908 0.017927860 0.006954366 -0.009633874 -0.011575255 -0.003669927 0.017557415 -0.044192780 -0.020270982 -0.002065201 -0.005070934 -0.001845119 0.000938903 -0.001983094 -0.005580070 0.000015008 0.000355678 -0.002682664 0.000916152 -0.002489820 -0.003870659 0.004552312 -0.000033112 0.000057369 -0.000845159 0.002344274 -0.006013436 -0.002074024 0.000219229 0.000807067 -0.001721105 0.001548119 -0.006059574 0.003381974 0.003860164 0.001247312 -0.002346258 -0.003333627 0.000945188 0.000317294 0.000727947 0.003511994 -0.001476452 -0.000150772 0.003099008 0.007508803 0.000338081 -0.002455813 0.001842304 -0.000166379 0.004097129 0.003579603 -0.003815164 0.000757994 0.001765107 0.000436718 -0.000639181 -0.006964518 -0.000796776 0.000727123 -0.005721264 0.004295988 -0.000962832 -0.004590359 0.001903785 0.005049644 0.060864521 0.011254692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.751136989921 -654.751147051266 -0.000010061346 -654.751147062736 -0.000000011470 -654.751147080956 -0.000000018219 -654.751147093657 -0.000000012701 -654.751147094687 -0.000000001030 -654.751147094795 -0.000000000107 -654.751147094807 -0.000000000013 -654.751147095 8 6.515376033549e+02 -3.256556949050e+03 1.085902204847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.799844 -18.760883 -18.752310 -10.022579 -9.962635 -9.951533 -9.945006 -9.940048 -9.915134 -9.911737 -9.909803 -9.897740 -9.895026 -9.891339 -0.997582 -0.950104 -0.919855 -0.761481 -0.706073 -0.700254 -0.670536 -0.635880 -0.628516 -0.610629 -0.553187 -0.527399 -0.494818 -0.473709 -0.448655 -0.439786 -0.426591 -0.416338 -0.408582 -0.396236 -0.393262 -0.390515 -0.376360 -0.366940 -0.364051 -0.351146 -0.349062 -0.347687 -0.339653 -0.331487 -0.322690 -0.317726 -0.304170 -0.301218 -0.296637 -0.250993 -0.250231 -0.232723 -0.220125 -0.206967 -0.080985 0.031046 0.039012 0.049125 0.052400 0.069505 0.082106 0.097418 0.099791 0.104810 0.111102 0.117159 0.123014 0.126337 0.142761 0.147063 0.151278 0.158742 0.163083 0.167066 0.173248 0.176557 0.181640 0.187054 0.191579 0.196617 0.207654 0.214929 0.218767 0.226720 0.229692 0.236260 0.239532 0.259479 0.265000 0.271913 0.273015 0.279162 0.291803 0.297293 0.318121 0.322491 0.330879 0.339283 0.342581 0.355511 0.365837 0.370075 0.376769 0.381372 0.401471 0.420827 0.432947 0.441717 0.444404 0.448927 0.463804 0.474291 0.486062 0.491297 0.520300 0.528417 0.536758 0.572173 0.592845 0.660217 0.679309 0.702384 0.704473 0.721521 0.754853 0.781319 0.792270 0.808957 0.835803 0.858055 0.863028 0.876091 0.889925 0.897301 0.924497 0.938452 0.951436 0.977936 1.014141 1.027772 1.044965 1.050691 1.056625 1.076662 1.085942 1.088203 1.104579 1.115089 1.127244 1.167927 1.178937 1.207781 1.214121 1.233155 1.281469 1.326927 1.338194 1.365011 1.454032 1.652477 1.660377 1.732431 22.332105 22.417205 22.505075 22.513594 22.573452 22.614650 22.632948 22.638396 22.661519 22.671131 22.730286 41.509088 41.521008 41.553573 29.116204 29.118094 29.117226 15.957368 15.959178 15.957085 15.958557 15.957349 15.956793 15.953761 15.956649 15.955765 15.955882 15.955196 2.481861 2.269586 2.817389 1.461600 1.585637 1.517722 1.585211 1.354388 1.494017 1.629511 1.707176 1.647637 1.413926 1.634285 1.216993 1.158639 1.204760 1.276583 1.336512 1.556065 1.120821 1.538525 1.093308 1.435097 1.299102 1.041199 1.379257 1.171490 1.166294 1.306712 1.297668 1.317652 1.500581 1.790035 1.955758 1.708907 2.301315 1.399394 2.420226 2.300859 1.864604 1.966373 2.054366 2.128831 1.996397 1.140932 1.042705 1.088842 1.231418 1.066307 1.137050 1.092384 1.073443 1.054774 1.202606 1.314172 1.258177 1.548965 1.421618 1.350655 1.236933 1.096581 1.133162 1.569032 1.257155 1.138014 1.304961 1.400267 1.250673 1.373284 1.548174 1.406423 1.300055 1.497242 1.305314 1.597103 1.644971 1.474442 1.797614 1.836078 1.167919 1.703570 1.426698 1.779817 1.547956 1.919566 1.893331 1.959869 1.870202 2.269304 2.327403 2.146405 2.018472 2.141060 2.318611 2.373942 1.989206 1.964664 2.014954 1.733082 1.939459 1.748722 2.174879 2.986143 2.495915 2.042253 2.220914 2.439533 2.121413 2.258772 2.319154 2.713254 2.640648 2.695337 2.728758 2.895619 2.861666 2.904749 2.903394 2.925581 2.975088 3.009656 2.971808 2.946269 3.017704 2.967282 2.506382 2.557867 2.655780 2.709120 2.595532 2.676469 2.578576 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13274 0.85894 0.97510 0.97536 1.05521 1.23528 1.01412 0.32692 0.40905 0.33026 1.13243 0.85926 0.95304 0.89754 0.99132 1.17572 1.23972 0.18983 0.38390 0.45948 1.13253 0.85918 0.97459 0.85752 1.26751 1.07400 1.03659 0.41576 0.29404 0.35455 1.17449 0.81398 0.76366 0.43698 0.88595 0.88031 0.74325 0.00758 -0.08293 0.01219 1.17444 0.81398 0.75755 0.55869 0.81808 0.93388 0.80272 0.00826 0.16115 0.09992 1.17427 0.81417 0.72580 0.64378 0.86150 0.92895 0.88120 0.07167 0.19841 0.13518 1.17421 0.81429 0.72577 0.70961 0.93353 0.86433 0.92785 0.23815 0.13575 0.21598 1.17423 0.81431 0.72715 0.70451 0.90316 0.92200 0.89789 0.19281 0.22458 0.17804 1.17427 0.81416 0.72274 0.69393 0.86761 0.92325 0.88036 0.09837 0.24376 0.14295 1.17456 0.81396 0.76651 0.38189 0.91260 0.86087 0.73774 -0.09742 -0.15099 0.07830 1.17416 0.81430 0.72164 0.74810 0.96507 0.87393 0.90468 0.27093 0.16419 0.19845 1.17434 0.81402 0.74732 0.57324 0.88128 0.91131 0.83835 0.08241 0.20262 0.26197 1.17465 0.81392 0.80510 0.24680 0.89485 0.78778 0.75682 0.06708 0.08009 0.14154 1.17436 0.81433 0.75129 0.66819 0.68259 0.97757 0.97005 0.06609 0.20037 0.19953 0.51726 0.26773 0.51072 0.25598 0.51424 0.26319 0.50772 0.26222 0.50755 0.28306 0.51116 0.25865 0.50746 0.28193 0.50795 0.26704 0.50950 0.25406 0.50957 0.26769 0.51429 0.26222 0.50797 0.27461 0.50483 0.25518 0.50259 0.20071 0.51106 0.23826 0.51333 0.25578 0.50996 0.25108 0.50975 0.25028 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 32 O O O 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 H H -0.312967 -0.282218 -0.266256 0.364531 -0.128688 -0.434941 -0.739473 -0.738668 -0.561400 0.521985 -0.835458 -0.486876 0.231361 -0.504378 0.215011 0.233297 0.222572 0.230060 0.209389 0.230189 0.210612 0.225010 0.236443 0.222743 0.223495 0.217426 0.239992 0.296705 0.250676 0.230889 0.238967 0.239970 0.00000 1.15574231e-01 -4.09213696e-03 -1.02561168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2938 -0.0104 -2.6068 2.6234 -84.1685 -84.9400 -88.6936 10.9151 -7.6707 0.7572 1.7656 0.9940 -2.7596 10.9151 -7.6707 0.7572 -112.0810 -5.1970 -14.4993 5.3330 -17.3702 -59.9208 -13.9443 1.2871 -6.9298 15.5188 -5574.5407 -565.1640 -330.9030 245.1884 -51.3453 -79.8853 -43.7059 27.8701 -49.0386 -1154.4214 -1170.9134 -149.4336 -13.1963 18.5203 -10.6981 0 -654.7511471 8.163E-9 1.134E-5 1.3126442,0.7390405,-2.0516847,8.1150738,-5.7030019,0.5629395 C01 [X(C11H18O3)] 0.1155742 -0.0040921 -1.0256117 @ -0.000013543 0.000004731 -0.000002488 0.000012281 0.000001548 0.000004975 -0.000003297 0.000011062 0.000013722 0.000004711 0.000000243 -0.000022622 0.000031422 0.000005340 0.000038708 -0.000026143 0.000010599 -0.000035390 -0.000009657 0.000006019 0.000005598 -0.000003322 0.000000069 0.000004760 0.000028167 -0.000006774 0.000022451 -0.000024114 0.000005052 -0.000001955 -0.000010092 0.000005970 -0.000006978 0.000032663 -0.000009235 -0.000002334 -0.000035836 -0.000023334 -0.000023483 0.000007688 -0.000001620 -0.000005146 0.000001440 0.000000893 0.000000379 0.000000842 -0.000001045 0.000001820 0.000005456 -0.000000362 0.000006148 -0.000000239 0.000003566 0.000000295 0.000000029 0.000003172 -0.000002788 -0.000004756 0.000002304 -0.000001540 0.000002932 0.000001595 0.000002198 0.000003683 0.000004896 0.000002149 0.000001156 0.000002107 0.000004626 -0.000004728 0.000000590 -0.000005198 -0.000002798 0.000000023 0.000002257 0.000005124 -0.000000484 -0.000003876 -0.000001668 0.000003013 -0.000000574 0.000001077 -0.000004625 -0.000000014 -0.000001323 -0.000006469 0.000005314 0.000003205 -0.000007369 -0.000000913 -0.000000531 -0.000004095 -0.000002611 0.000000171 -0.000007379 0.000002510 180.11589999999995 AuxInfo=1/0/N:11,7,8,14,9,6,12,10,5,13,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.3,12.1/rA:32OOO1CCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s5;s4;s4;s6;s9;s10;s10;s2s3s12;s2;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284603 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:11,7,8,14,9,6,12,10,5,13,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.3,12.1/rA:32OOO1CCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s5;s4;s4;s6;s9;s10;s10;s2s3s12;s2;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5226.inp" -scrdir="/scratch/" chk=000284603-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284603 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 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| 0.000158 0.000042 0.091051 0.029214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.873998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.3660168772 176 408 176 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 32 32 32 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 0 180.11589999999995 AuxInfo=1/0/N:11,7,8,14,9,6,12,10,5,13,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.3,12.1/rA:32OOO1CCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s5;s4;s4;s6;s9;s10;s10;s2s3s12;s2;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.372132 0.000000 8.039666 2.332171 0.000000 1.529459 8.275903 7.946074 0.000000 1.514122 7.055778 6.908168 1.508562 0.000000 2.586720 5.868598 5.476924 2.685105 1.518062 0.000000 2.566307 8.597688 7.889648 1.520689 2.650086 3.187858 0.000000 2.552175 9.226725 9.147500 1.521878 2.603796 3.994908 2.571673 0.000000 3.911941 4.815865 4.600052 3.505167 2.534242 1.557864 3.838793 4.568137 0.000000 5.142548 3.673958 3.092203 4.892829 3.902501 2.573864 4.984806 6.055819 1.522095 0.000000 5.514798 4.476684 3.027434 5.297220 4.560223 3.141175 4.984812 6.628811 2.578499 1.514048 0.000000 6.163752 2.349883 2.475335 5.981465 4.840870 3.614002 6.248603 7.012512 2.497556 1.371844 2.554948 0.000000 7.492379 1.410732 1.259922 7.374998 6.241638 4.918447 7.524962 8.461285 3.908064 2.541621 3.105055 1.475661 0.000000 9.746510 1.479097 2.713827 9.687857 8.473100 7.222686 9.933653 10.680644 6.214960 4.954886 5.485897 3.718566 2.440610 0.000000 2.187956 6.990301 7.205324 2.222144 1.102830 2.211407 3.576718 2.734790 2.866062 4.263138 5.201185 4.940970 6.377255 8.441483 0.000000 2.982517 5.585192 5.326437 3.518339 2.150187 1.107302 4.167752 4.753530 2.192633 2.797198 3.438646 3.551280 4.738434 6.892470 2.526850 0.000000 2.722238 6.351110 5.545068 2.841137 2.160703 1.103487 2.841140 4.325188 2.202009 2.850724 2.843103 4.086307 5.228048 7.610560 3.109566 1.774391 0.000000 2.947522 9.678269 8.897396 2.161909 3.482631 4.151677 1.105291 2.829922 4.929552 6.047782 5.939738 7.328407 8.583338 11.001920 4.363680 5.044317 3.715952 0.000000 3.504721 8.520055 7.840653 2.172360 3.224430 3.652927 1.106499 2.841868 3.858957 4.975399 5.003812 6.204698 7.467423 9.848152 4.012844 4.730119 3.403097 1.786487 0.000000 2.751254 8.112477 7.176569 2.188903 2.790152 2.805993 1.101601 3.527002 3.555494 4.445588 4.195143 5.778463 6.943841 9.379044 3.857764 3.727495 2.121837 1.782098 1.793949 0.000000 3.488476 9.137995 9.123662 2.176063 3.160513 4.378034 2.873083 1.106537 4.581652 6.059117 6.684354 6.966504 8.411146 10.590297 3.212251 5.244978 4.747878 3.243386 2.699619 3.876867 0.000000 2.968497 10.259635 10.060167 2.173150 3.465373 4.829137 2.822730 1.105395 5.533333 6.981526 7.408491 8.009706 9.439092 11.702139 3.706952 5.571823 4.984443 2.631586 3.174193 3.833220 1.789578 0.000000 2.689159 9.223233 9.379708 2.174403 2.700828 4.198533 3.516378 1.103333 4.808571 6.317176 7.071408 7.122024 8.589052 10.693341 2.415398 4.755560 4.733648 3.815652 3.858490 4.350375 1.794154 1.786239 0.000000 4.078185 5.490460 5.118782 3.271700 2.780394 2.174855 3.311157 4.238463 1.110440 2.155325 2.833276 3.211521 4.536170 6.852134 3.237736 3.092833 2.511690 4.412159 3.056591 3.154856 4.055284 5.155131 4.687064 0.000000 4.221064 4.655419 4.978022 3.815276 2.722239 2.188552 4.466197 4.587151 1.106677 2.166873 3.514879 2.576500 4.049901 6.122472 2.603828 2.567439 3.105974 5.541748 4.443004 4.391912 4.527975 5.645310 4.613387 1.782606 0.000000 5.394616 5.353623 3.920218 4.939631 4.511904 3.293844 4.362713 6.235679 2.734437 2.163995 1.106839 3.352844 4.011593 6.375058 5.267464 3.892178 2.823663 5.278026 4.238325 3.593574 6.205692 6.939486 6.829083 2.546951 3.759180 0.000000 5.143210 5.039149 3.537761 5.205893 4.428060 2.963679 4.912548 6.646084 2.968057 2.163589 1.108287 3.182117 3.694662 6.000551 5.158291 3.062807 2.448611 5.773447 5.163836 3.995107 6.878831 7.348453 7.060258 3.386440 3.941511 1.776671 0.000000 6.602095 4.113183 2.241516 6.389837 5.635069 4.196747 6.031226 7.701809 3.513980 2.177476 1.099388 2.716500 2.708358 4.883188 6.222107 4.375167 3.917697 6.966435 5.984839 5.221974 7.708384 8.489236 8.138564 3.756410 4.323102 1.808181 1.780072 0.000000 6.209734 2.405711 3.363539 6.018076 4.803127 3.823938 6.514635 6.867068 2.681198 2.136365 3.537737 1.095852 2.168040 3.884389 4.656500 3.704796 4.537655 7.605392 6.459427 6.203637 6.785663 7.921435 6.832206 3.442507 2.283341 4.234366 4.109800 3.801608 0.000000 10.339273 2.056709 3.782692 10.288443 9.030158 7.878434 10.650929 11.184390 6.852791 5.727047 6.425633 4.405305 3.324066 1.099189 8.874672 7.505861 8.374761 11.733013 10.556774 10.166380 11.071960 12.236486 11.109899 7.515358 6.600048 7.305824 6.943277 5.901550 4.317550 0.000000 10.214604 2.131861 2.703970 10.029241 8.921184 7.643808 10.133161 11.030397 6.527278 5.201680 5.554936 4.081050 2.737768 1.103463 8.966390 7.446173 7.942944 11.197685 9.952154 9.564084 10.862650 12.036394 11.136052 7.014839 6.524344 6.330344 6.187465 4.813907 4.385128 1.816446 0.000000 9.841156 2.131929 2.684864 9.927611 8.674149 7.347148 10.149073 11.017782 6.528194 5.197145 5.544945 4.075541 2.727091 1.103446 8.706836 6.904992 7.647697 11.183742 10.163438 9.505370 11.026100 12.005234 11.031672 7.244327 6.544067 6.518558 5.878926 4.891761 4.383869 1.816724 1.794838 0.000000 C11H18O3 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 0 180.11589999999995 AuxInfo=1/0/N:11,7,8,14,9,6,12,10,5,13,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.3,12.1/rA:32OOO1CCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s5;s4;s4;s6;s9;s10;s10;s2s3s12;s2;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9621458 0.2018214 0.1935401 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= 7260 NPrTT= 36394 LenC2= 6321 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.57D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.424386026563 -654.410984377700 0.013401648863 -654.593728750104 -0.182744372404 -654.106505650983 0.487223099121 -654.714826648202 -0.608320997219 -654.746720835084 -0.031894186882 -654.751053381861 -0.004332546777 -654.751151588746 -0.000098206885 -654.751159382802 -0.000007794057 -654.751129892409 0.000029490393 -654.751129714290 0.000000178120 -654.751130018511 -0.000000304222 -654.751130040268 -0.000000021757 -654.751130055122 -0.000000014854 -654.751130057132 -0.000000002010 -654.751130057150 -0.000000000018 -654.751130057164 -0.000000000015 -654.751130057 17 6.515376599045e+02 -3.256557179229e+03 1.085902372391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095604. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 2.64D+02 1.18D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 9.52D+01 2.78D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 2.01D-01 5.51D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 1.06D-04 1.48D-03. 45 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 6.59D-09 7.97D-06. 4 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 3.45D-13 9.44D-08. 2 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 1.99D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.713 13.827 118.621 -6.182 1.164 94.888 279.388 32.293 218.238 -5.128 6.281 165.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.100S 2018-03-29T16:39:20.000+02:00 -18.79984 -18.76088 -18.75231 -10.02258 -9.96263 -9.95153 -9.94501 -9.94004 -9.91512 -9.91174 -9.90980 -9.89775 -9.89502 -9.89134 -0.99758 -0.95010 -0.91985 -0.76148 -0.70607 -0.70025 -0.67054 -0.63588 -0.62851 -0.61063 -0.55319 -0.52740 -0.49482 -0.47371 -0.44866 -0.43979 -0.42659 -0.41634 -0.40858 -0.39623 -0.39326 -0.39051 -0.37636 -0.36694 -0.36405 -0.35115 -0.34906 -0.34769 -0.33965 -0.33148 -0.32269 -0.31772 -0.30417 -0.30122 -0.29664 -0.25099 -0.25023 -0.23272 -0.22012 -0.20697 -0.08098 0.03105 0.03902 0.04912 0.05240 0.06951 0.08210 0.09742 0.09980 0.10481 0.11110 0.11716 0.12301 0.12634 0.14276 0.14707 0.15128 0.15874 0.16309 0.16706 0.17326 0.17656 0.18164 0.18706 0.19158 0.19662 0.20766 0.21494 0.21878 0.22674 0.22969 0.23626 0.23954 0.25948 0.26500 0.27192 0.27302 0.27916 0.29180 0.29730 0.31812 0.32250 0.33089 0.33927 0.34259 0.35552 0.36584 0.37008 0.37678 0.38138 0.40147 0.42083 0.43295 0.44173 0.44441 0.44892 0.46381 0.47430 0.48605 0.49131 0.52030 0.52841 0.53675 0.57218 0.59286 0.66021 0.67931 0.70238 0.70449 0.72152 0.75487 0.78134 0.79227 0.80897 0.83581 0.85806 0.86303 0.87610 0.88992 0.89730 0.92451 0.93845 0.95144 0.97793 1.01415 1.02778 1.04496 1.05070 1.05663 1.07666 1.08595 1.08820 1.10459 1.11509 1.12724 1.16793 1.17893 1.20778 1.21413 1.23316 1.28148 1.32693 1.33822 1.36501 1.45404 1.65248 1.66038 1.73246 22.33211 22.41721 22.50508 22.51359 22.57345 22.61465 22.63295 22.63840 22.66152 22.67114 22.73029 41.50909 41.52101 41.55358 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 32 O O O 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 H H -0.312948 -0.282244 -0.266287 0.364433 -0.128645 -0.435082 -0.739440 -0.738679 -0.561136 0.521941 -0.835415 -0.486944 0.231453 -0.504410 0.214998 0.233321 0.222589 0.230059 0.209400 0.230206 0.210607 0.225010 0.236441 0.222692 0.223445 0.217414 0.239979 0.296703 0.250701 0.230900 0.238963 0.239976 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 O O O C C C C C C C C C C C -0.312948 -0.282244 -0.266287 0.364433 0.086353 0.020828 -0.069775 -0.066621 -0.114999 0.521941 -0.081319 -0.236243 0.231453 0.205430 0.00000 1.29761127e-01 -3.53260719e-01 -9.61185515e-01 1.94712964e+02 1.38270481e+01 1.18621217e+02 -6.18195188e+00 1.16427640e+00 9.48882171e+01 -5.4012 -0.0012 -0.0011 -0.0006 1.1512 10.8956 23.2638 27.7150 53.4166 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 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|A|A|A 21.9787 27.5461 53.2535 57.2464 72.7361 92.5970 97.2757 122.9145 139.3443 156.4726 186.4474 207.5917 242.3238 259.9191 296.6434 304.5509 333.0142 353.6931 376.1472 388.9278 445.3514 472.5656 500.9020 571.1038 643.9154 690.6632 695.1257 710.9791 789.0802 823.4320 861.3469 875.5462 891.2518 935.1182 965.2474 975.2571 979.3093 1003.6548 1015.5348 1030.7968 1046.0762 1087.4762 1112.3622 1112.6510 1118.4500 1134.1344 1148.2044 1170.6269 1231.5251 1252.0899 1254.5821 1274.5844 1322.8460 1335.2022 1371.6010 1387.4105 1395.9630 1397.6005 1422.3758 1422.6143 1450.3371 1450.9598 1451.4408 1459.4367 1463.8130 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