Gaussian 09 GINC-KIMIK2028 CBGUSER 000251828 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:9,7,15,13,14,11,12,5,6,10,8,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:32OONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s7;s8;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s3;s3;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1661.inp" -scrdir="/scratch/" chk=000251828.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 000251828 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 5 8 6 8 4 23 24 5 6 7 16 17 18 19 9 20 21 10 22 25 26 27 11 12 13 28 14 29 15 30 15 31 32 1.4409 1.4382 1.4411 1.4391 1.4908 1.0169 1.0169 1.5548 1.5521 1.5464 1.1032 1.1041 1.104 1.1044 1.5233 1.1149 1.1062 1.5079 1.1082 1.0973 1.0944 1.098 1.4009 1.4021 1.3978 1.0923 1.3974 1.0887 1.3984 1.0884 1.3994 1.0884 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 5 6 4 4 23 3 3 3 5 5 6 1 1 1 4 4 16 2 2 2 4 4 18 4 4 4 9 9 20 1 1 1 2 2 10 7 7 7 25 25 26 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 8 23 24 24 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 9 20 21 20 21 21 2 10 22 10 22 22 25 26 27 26 27 27 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 113.6783 113.8126 111.0032 110.8467 106.6401 106.9467 107.883 114.1831 107.2089 109.3728 110.9472 109.7877 102.3376 109.7288 113.1698 111.6789 109.7264 110.0289 109.5083 102.1557 111.842 112.8429 110.0193 114.232 107.19 109.9517 109.923 109.8457 105.2888 108.5887 105.9265 110.0013 107.0401 109.5649 115.4659 111.7822 112.4804 110.5567 108.0164 106.7415 106.9759 120.5258 119.1958 120.2777 119.7793 119.3036 120.9159 119.656 120.359 119.9829 120.0534 119.8719 120.0745 120.1469 119.8682 119.9849 120.0846 119.9913 119.924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 5 5 5 8 8 8 6 6 6 23 23 23 24 24 24 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 1 1 2 2 22 22 8 8 12 12 8 8 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 8 8 8 6 6 6 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 2 10 22 4 18 19 1 10 22 5 6 7 5 6 7 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 9 20 21 9 20 21 9 20 21 25 26 27 25 26 27 25 26 27 11 12 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 -59.193 -179.6389 63.9063 59.8396 174.5154 -60.0547 58.5457 -64.7709 178.6248 -59.4537 -173.4 60.7121 -173.6409 -58.5972 65.2301 68.0372 -176.9191 -53.0918 169.2284 -77.1322 47.2852 53.7332 167.3726 -68.21 -66.6399 46.9995 171.4169 -168.3194 -46.3784 78.305 -53.4489 68.4921 -166.8245 65.9178 -172.1412 -47.4578 -55.5931 -177.6252 68.4247 -175.3684 62.5996 -51.3506 66.5707 -55.4614 -169.4115 -55.4192 66.3046 -174.1802 65.1023 -173.1738 -53.6587 -179.4938 -57.77 61.7452 -89.4435 90.2519 26.2896 -154.0151 148.5596 -31.745 -179.7535 -0.1473 0.5545 -179.8393 179.964 -0.5562 -0.3399 179.1399 -0.3985 179.7621 -179.9982 0.1624 -0.0305 179.8603 -179.5123 0.3785 0.0303 -179.8635 179.8695 -0.0244 0.1852 -179.9209 -179.7055 0.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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= 7750 NPrTT= 39147 LenC2= 7176 LenP2D= 23970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.47D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00119 0.00292 0.00331 0.00696 0.01106 0.01524 0.01780 0.01991 0.02065 0.02103 0.02110 0.02113 0.02116 0.02124 0.02153 0.02166 0.03541 0.03670 0.04738 0.04780 0.05020 0.05386 0.05597 0.05650 0.05871 0.05947 0.06495 0.07065 0.08048 0.08536 0.09030 0.09974 0.11428 0.11551 0.12226 0.12239 0.12763 0.15277 0.15521 0.15794 0.15925 0.15939 0.15985 0.15992 0.16002 0.16039 0.16132 0.16159 0.16326 0.19831 0.20282 0.21949 0.22034 0.22326 0.22739 0.24381 0.26336 0.27179 0.27347 0.29283 0.30682 0.31204 0.31985 0.32849 0.33024 0.33121 0.33224 0.33263 0.33394 0.33650 0.34008 0.34245 0.34342 0.34630 0.34960 0.34999 0.35003 0.35035 0.35703 0.38375 0.40044 0.41652 0.42051 0.43825 0.44776 0.45090 0.45849 0.46025 0.47608 RFO step: Lambda=-1.32096836D-08. 1 2 0.00036502 0.00000010 0.00000009 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 R33 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 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.78962 2.76720 2.78781 2.76873 2.80112 1.94062 1.94183 2.94091 2.93586 2.94962 2.08594 2.09961 2.10012 2.08283 2.91496 2.08871 2.09875 2.86197 2.11724 2.08806 2.09304 2.08796 2.67546 2.67516 2.66960 2.06743 2.66979 2.06746 2.67283 2.07101 2.67253 2.07096 2.07119 1.91820 1.91495 1.98123 1.97462 1.93316 1.86804 1.86898 1.99959 1.84641 1.91420 1.95825 1.93926 1.83536 1.92732 1.94947 1.89829 1.91380 1.93611 1.92517 1.83977 1.89367 1.96085 1.90803 2.00472 1.89585 1.87253 1.91553 1.90685 1.86282 1.94370 1.90693 1.87600 1.90580 1.87498 1.95669 1.95009 1.95193 1.92675 1.89019 1.86986 1.87136 2.09568 2.09653 2.09019 2.09525 2.07925 2.10854 2.09520 2.07994 2.10790 2.09855 2.08994 2.09469 2.09864 2.08993 2.09461 2.08852 2.09721 2.09745 -1.03733 3.13386 1.07068 1.05608 -3.12037 -0.99322 1.05238 -1.04633 -3.10410 -1.06354 3.11224 0.98638 -2.98868 -1.01519 1.16838 1.07224 3.04573 -1.05389 2.98006 -1.25963 0.85503 0.99125 3.03475 -1.13378 -1.12420 0.91930 3.03396 -2.98675 -0.86941 1.24216 -0.99860 1.11874 -3.05288 1.08811 -3.07774 -0.96617 -1.07251 3.05845 1.05083 3.10994 0.95772 -1.04990 1.06333 -1.08889 -3.09652 -1.17384 0.94835 3.03038 0.96783 3.09002 -1.11113 3.00477 -1.15623 0.92581 -2.65799 0.52639 -0.52828 2.65610 1.54745 -1.55135 -3.09764 0.06193 0.00132 -3.12229 3.09737 -0.06202 -0.00157 3.12223 0.00200 -3.13732 3.12531 -0.01402 -0.00149 3.13771 -3.12500 0.01420 -0.00504 3.14007 3.13427 -0.00380 0.00479 -3.14032 -3.13440 0.00367 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00012 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 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-0.00006 0.00003 0.00000 0.00002 0.00012 0.00014 0.00006 -0.00006 -0.00003 -0.00014 -0.00004 0.00007 -0.00007 0.00005 2.78973 2.76706 2.78771 2.76881 2.80109 1.94059 1.94181 2.94090 2.93587 2.94969 2.08593 2.09960 2.10014 2.08284 2.91497 2.08870 2.09875 2.86200 2.11725 2.08807 2.09301 2.08794 2.67541 2.67522 2.66964 2.06743 2.66976 2.06746 2.67279 2.07101 2.67256 2.07096 2.07119 1.91821 1.91494 1.98130 1.97470 1.93323 1.86801 1.86900 1.99965 1.84638 1.91419 1.95823 1.93924 1.83533 1.92729 1.94950 1.89831 1.91383 1.93613 1.92522 1.83981 1.89367 1.96078 1.90800 2.00469 1.89584 1.87254 1.91552 1.90690 1.86281 1.94369 1.90701 1.87606 1.90578 1.87493 1.95663 1.95007 1.95188 1.92675 1.89023 1.86987 1.87139 2.09573 2.09648 2.09018 2.09526 2.07927 2.10851 2.09520 2.07989 2.10796 2.09856 2.08990 2.09472 2.09866 2.08993 2.09460 2.08851 2.09723 2.09744 -1.03734 3.13384 1.07067 1.05609 -3.12034 -0.99318 1.05242 -1.04634 -3.10411 -1.06358 3.11212 0.98637 -2.98751 -1.01405 1.16954 1.07318 3.04664 -1.05296 2.98002 -1.25970 0.85503 0.99122 3.03469 -1.13378 -1.12418 0.91928 3.03401 -2.98675 -0.86934 1.24214 -0.99863 1.11878 -3.05293 1.08803 -3.07774 -0.96627 -1.07286 3.05816 1.05055 3.10960 0.95743 -1.05018 1.06304 -1.08913 -3.09675 -1.17363 0.94856 3.03060 0.96799 3.09018 -1.11096 3.00494 -1.15606 0.92599 -2.65855 0.52608 -0.52881 2.65582 1.54681 -1.55175 -3.09741 0.06219 0.00130 -3.12228 3.09715 -0.06235 -0.00154 3.12214 0.00198 -3.13726 3.12525 -0.01399 -0.00149 3.13773 -3.12488 0.01434 -0.00499 3.14001 3.13424 -0.00394 0.00474 -3.14025 -3.13447 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001938 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.884586e-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 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 5 8 6 8 4 23 24 5 6 7 16 17 18 19 9 20 21 10 22 25 26 27 11 12 13 28 14 29 15 30 15 31 32 1.4762 1.4643 1.4752 1.4652 1.4823 1.0269 1.0276 1.5563 1.5536 1.5609 1.1038 1.1111 1.1113 1.1022 1.5425 1.1053 1.1106 1.5145 1.1204 1.105 1.1076 1.1049 1.4158 1.4156 1.4127 1.094 1.4128 1.0941 1.4144 1.0959 1.4142 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 5 6 4 4 23 3 3 3 5 5 6 1 1 1 4 4 16 2 2 2 4 4 18 4 4 4 9 9 20 1 1 1 2 2 10 7 7 7 25 25 26 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 8 23 24 24 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 9 20 21 20 21 21 2 10 22 10 22 22 25 26 27 26 27 27 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 109.9045 109.7188 113.5163 113.1372 110.7622 107.0307 107.0847 114.5681 105.7915 109.6755 112.1996 111.1111 105.1586 110.4272 111.6962 108.7637 109.6529 110.9308 110.3042 105.4109 108.4993 112.3487 109.3222 114.8617 108.6244 107.2878 109.7521 109.2543 106.7319 111.366 109.259 107.4869 109.1941 107.4286 112.1099 111.7319 111.8371 110.3946 108.3002 107.1352 107.221 120.0734 120.1224 119.759 120.0489 119.1324 120.8105 120.0463 119.172 120.7737 120.2382 119.7445 120.0172 120.2434 119.7443 120.0121 119.6635 120.1614 120.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 5 5 5 8 8 8 6 6 6 23 23 23 24 24 24 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 1 1 2 2 22 22 8 8 12 12 8 8 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 8 8 8 6 6 6 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 16 17 2 10 22 4 18 19 1 10 22 5 6 7 5 6 7 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 9 20 21 9 20 21 9 20 21 25 26 27 25 26 27 25 26 27 11 12 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 -59.4346 179.5569 61.3453 60.5089 -178.7841 -56.9076 60.2967 -59.9504 -177.8517 -60.9365 178.3185 56.5153 -171.239 -58.166 66.943 61.4346 174.5076 -60.3835 170.7446 -72.1717 48.9894 56.7946 173.8783 -64.9605 -64.4119 52.6718 173.8329 -171.128 -49.8136 71.1704 -57.2153 64.0991 -174.9169 62.3439 -176.3417 -55.3577 -61.4505 175.2363 60.208 178.1866 54.8735 -60.1549 60.9241 -62.3891 -177.4174 -67.2563 54.3362 173.6281 55.4528 177.0453 -63.6628 172.1606 -66.2469 53.045 -152.2917 30.1599 -30.268 152.1836 88.6625 -88.8859 -177.4819 3.5484 0.0754 -178.8943 177.4661 -3.5534 -0.0901 178.8904 0.1147 -179.7553 179.0669 -0.8032 -0.0853 179.7774 -179.0493 0.8135 -0.289 179.9125 179.5807 -0.2178 0.2743 -179.9272 -179.5881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:9,7,15,13,14,11,12,5,6,10,8,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:32OONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s7;s8;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s3;s3;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336491 0.000000 3.715800 3.725019 0.000000 2.451612 2.453144 1.490829 0.000000 1.440939 2.814640 2.447662 1.554751 0.000000 2.813745 1.441050 2.460257 1.552147 2.500868 0.000000 2.988103 3.012567 2.550071 1.546421 2.530562 2.552804 0.000000 1.438214 1.439147 4.165618 2.894423 2.410249 2.412968 3.603153 0.000000 4.416402 3.797523 3.063592 2.577878 3.919706 3.140615 1.523281 4.762341 0.000000 2.352144 2.370007 5.578256 4.201102 3.682650 3.695772 4.525179 1.507945 5.631794 0.000000 3.189099 2.710766 6.103865 4.640495 4.462546 4.108455 4.539855 2.526351 5.414050 1.400914 0.000000 3.180581 3.640124 6.616981 5.330663 4.516794 4.876524 5.777799 2.510512 6.974353 1.402148 2.430912 0.000000 4.404886 4.084145 7.488876 6.016455 5.755752 5.495179 5.803330 3.807488 6.622274 2.421098 1.397845 2.802145 0.000000 4.396262 4.749926 7.910184 6.560514 5.795648 6.088733 6.810934 3.795856 7.943974 2.420257 2.799905 1.397386 2.423955 0.000000 4.896538 4.927374 8.290249 6.851259 6.321346 6.346956 6.822970 4.301846 7.793107 2.793961 2.422253 2.423854 1.398379 1.399371 0.000000 1.993171 3.768780 2.879393 2.232507 1.103219 3.486349 2.719866 3.288927 4.162330 4.340123 5.032198 5.076902 6.228663 6.261944 6.762624 0.000000 2.090330 3.267583 2.616817 2.214625 1.104111 2.826105 3.502799 2.707181 4.763937 4.078349 5.084155 4.692543 6.361176 6.051888 6.771172 1.805111 0.000000 3.273889 2.087615 2.629984 2.214315 2.830240 1.104045 3.520974 2.713731 4.090596 4.094473 4.752379 5.071028 6.108855 6.359142 6.799824 3.888954 2.710890 0.000000 3.762831 1.991592 2.900080 2.227022 3.484628 1.104356 2.748397 3.290062 2.768204 4.355351 4.467178 5.625880 5.795671 6.726798 6.798836 4.370610 3.886410 1.809229 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4.489085 5.733350 4.713240 6.897592 6.077598 7.048520 0.000000 2.135070 3.264989 2.582788 2.183761 1.111064 2.733005 3.505850 2.680756 4.782691 4.068055 5.203540 4.573685 6.472651 5.978839 6.803763 1.810485 0.000000 3.247444 2.132894 2.583526 2.178153 2.720682 1.111336 3.531146 2.663842 4.128611 4.052342 4.561390 5.185952 5.966111 6.455529 6.788609 3.762516 2.500174 0.000000 3.854107 2.062850 2.813113 2.220510 3.473428 1.102188 2.831763 3.328535 2.803493 4.489197 4.709030 5.736866 6.074171 6.900573 7.048528 4.367731 3.771143 1.805679 0.000000 2.612275 2.712839 3.482880 2.181732 2.724201 2.832653 1.105300 3.154856 2.180244 3.934657 4.645754 4.586190 5.761182 5.713539 6.228351 2.979257 3.769744 3.845220 3.171893 0.000000 3.390449 4.017206 2.794177 2.167966 2.748993 3.518701 1.110608 4.314078 2.177774 5.362483 6.254345 5.866380 7.420464 7.097228 7.795976 2.494712 3.727204 4.330675 3.851527 1.778188 0.000000 2.094173 2.094112 4.181897 3.217017 2.599102 2.591573 4.293124 1.120398 5.377171 2.196880 3.085237 3.087386 4.344242 4.345737 4.857403 3.588878 2.378952 2.354504 3.574538 4.057901 4.955765 0.000000 4.567916 4.085729 1.026930 2.113416 3.373863 2.670605 2.882979 4.781308 2.943363 6.223777 6.870938 7.172892 8.264241 8.516694 9.002655 3.790136 3.523187 2.854807 2.624364 3.875161 3.239298 4.824535 0.000000 4.103468 4.565361 1.027572 2.109525 2.691980 3.373275 2.829950 4.796097 3.513433 6.236227 7.177320 6.890399 8.521536 8.281801 9.013589 2.645246 2.885265 3.537324 3.779431 3.798596 2.643023 4.851685 1.690750 0.000000 4.618293 3.329934 3.629078 2.955728 4.343356 2.904146 2.205107 4.550410 1.104956 5.433603 5.633301 6.487976 6.816211 7.537118 7.686140 4.842350 5.084061 3.914739 2.281657 2.516187 3.107690 5.216013 3.307517 4.221176 0.000000 5.075704 4.396699 2.838385 2.860230 4.305850 3.467245 2.208428 5.371866 1.107588 6.520633 6.995347 7.446198 8.258109 8.642978 9.009700 4.534122 4.971236 4.262275 3.031400 3.113711 2.583376 5.867657 2.353194 3.117923 1.793386 0.000000 5.076212 4.559113 4.119757 3.559427 4.735125 4.172797 2.188164 5.468241 1.104899 6.293696 6.706389 7.071536 7.789617 8.105893 8.434173 4.836728 5.658275 5.193743 3.840792 2.548304 2.475439 6.246050 3.933777 4.303175 1.777956 1.781059 0.000000 4.053954 2.440613 6.170970 4.929394 5.012675 3.790316 5.267296 2.731375 5.773370 2.170141 1.094039 3.435121 2.185378 3.919629 3.447208 5.948901 5.280171 4.113939 4.059800 4.624342 6.227655 3.184057 6.440558 6.996575 5.109020 6.555846 6.399448 0.000000 2.443091 4.055027 6.177655 4.936862 3.797103 5.013518 5.245326 2.732958 6.600147 2.170446 3.435435 1.094055 3.919732 2.185092 3.446953 4.068973 4.123162 5.262587 5.955745 4.518619 5.520673 3.188504 6.999164 6.467349 6.665162 7.382367 7.060784 4.329829 0.000000 5.812369 4.821974 8.558247 7.223864 7.063606 6.250615 7.349859 4.712837 7.889415 3.441459 2.175546 3.921760 1.095929 3.439790 2.180016 7.853501 7.369285 6.575430 6.533811 6.492555 8.204223 5.175273 8.892167 9.306473 7.237627 8.795566 8.308705 2.516850 5.015609 0.000000 4.824164 5.811774 8.562705 7.228664 6.256020 7.062377 7.333931 4.713358 8.515432 3.441344 3.921652 2.175613 3.439758 1.095903 2.179798 6.539472 6.586062 7.351382 7.858181 6.417328 7.679085 5.177469 9.305996 8.913468 8.412944 9.430038 8.830195 5.015480 2.516338 4.347156 0.000000 6.102700 6.101098 9.536258 8.138196 7.546510 7.543039 8.192389 5.443606 9.051265 3.929951 3.444483 3.444591 2.181646 2.181647 1.096028 8.087714 7.880423 7.865385 8.087645 7.219287 8.801825 5.929519 10.085661 10.096245 8.649654 10.021751 9.361584 4.354840 4.354599 2.513336 2.513303 0.000000 1.4393938 0.3042947 0.2875589 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= 181 181 181 181 181 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 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 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= 7750 NPrTT= 39147 LenC2= 7136 LenP2D= 23794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.487383712144 -671.570031847623 -0.082648135480 -671.751483059395 -0.181451211772 -671.755432541052 -0.003949481657 -671.759276226467 -0.003843685415 -671.759542683250 -0.000266456783 -671.759559260205 -0.000016576955 -671.759563089802 -0.000003829597 -671.759618697380 -0.000055607578 -671.759619000562 -0.000000303182 -671.759618965365 0.000000035197 -671.759619046171 -0.000000080806 -671.759619048710 -0.000000002539 -671.759619048801 -0.000000000091 -671.759619048854 -0.000000000053 -671.759619048848 0.000000000006 -671.759619049 16 6.690383270657e+02 -3.618844489609e+03 1.251851827139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.99495827e-01 -1.13948657e-01 -5.29301898e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 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 1 0.017016350 0.004245099 -0.020261083 0.013847443 -0.013784901 0.011345142 0.007932603 -0.001206466 0.001849729 -0.010134612 0.011637256 -0.000256474 -0.005169720 0.000260522 -0.000096138 -0.004339903 -0.002519478 0.000307884 0.014172202 -0.002589580 -0.003136973 0.001843154 -0.011813474 -0.003843006 0.000018704 -0.006435058 -0.000527832 -0.004701097 0.011027125 0.008723310 -0.008074284 -0.006878520 0.000132505 -0.001696186 0.003718302 0.000868389 -0.000162270 -0.008356870 -0.001475889 0.007903978 0.006571366 -0.001805864 0.010324831 -0.002702514 -0.001916861 -0.007601491 0.000835137 0.001234995 -0.005311872 0.002390444 0.004287335 -0.005511344 0.004595375 -0.000026649 -0.006624910 0.004227325 0.000841759 -0.004878196 0.000537373 0.000168254 -0.002182848 0.002582200 -0.000923886 0.001955503 0.005168348 0.002463055 -0.005523541 -0.006016557 0.010858651 -0.004484648 0.006389927 -0.011753877 0.000855067 -0.002087900 0.004729841 -0.007640048 0.002290586 0.000269700 0.000184910 -0.003689710 -0.002629540 -0.000418835 0.000066087 0.001216873 -0.001483259 0.004964795 0.001084377 0.000970710 -0.004923328 -0.000542594 0.004064128 0.003117689 -0.000447853 0.004849482 -0.001620601 -0.000737278 0.020261083 0.006085147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.770873013379 -671.770901295337 -0.000028281959 -671.770901357884 -0.000000062547 -671.770901406082 -0.000000048198 -671.770901426862 -0.000000020779 -671.770901427764 -0.000000000903 -671.770901427780 -0.000000000016 -671.770901427791 -0.000000000010 -671.770901428 8 6.683809869748e+02 -3.591654495616e+03 1.238710033755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|32 H 1S|2S 1.13242 0.85930 0.94776 0.91430 1.01882 1.26772 1.11849 0.26106 0.41483 0.31197 1.13242 0.85930 0.94752 0.91539 0.99269 1.10607 1.30625 0.23189 0.30845 0.44710 1.15932 0.83109 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0.82701 0.15474 0.08818 0.12374 0.51646 0.26150 0.51044 0.27088 0.51069 0.27317 0.51750 0.25036 0.50919 0.24180 0.51366 0.30232 0.51216 0.29044 0.50115 0.22735 0.50100 0.23309 0.51221 0.25466 0.51128 0.29758 0.51022 0.26392 0.51276 0.22533 0.51276 0.22504 0.51628 0.25906 0.51629 0.25903 0.51616 0.25783 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 N 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 H -0.246657 -0.247089 -0.614835 0.240957 -0.394591 -0.416571 -0.346448 -0.041808 -0.724838 0.352688 -0.392511 -0.393066 -0.221493 -0.221281 -0.238894 0.222037 0.218676 0.216140 0.232144 0.249013 0.184022 0.197400 0.271495 0.265911 0.233126 0.191142 0.225864 0.261909 0.262205 0.224662 0.224687 0.226002 0.00000 -9.25885771e-01 1.29696734e-01 6.61821551e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3534 0.3297 0.1682 2.3823 -73.5532 -89.5556 -90.2125 -0.7118 0.8199 -4.1925 10.8873 -5.1152 -5.7721 -0.7118 0.8199 -4.1925 10.9172 14.1182 -5.3938 14.2270 -9.1442 -22.9120 8.3733 3.8447 -3.0207 0.7360 -3775.8213 -697.3695 -484.5419 -35.6220 -46.1234 16.0612 15.7718 -5.9842 25.7593 -814.9324 -788.4058 -183.6804 -79.9836 25.6905 25.6248 0 -671.7709014 7.025E-9 1.473E-5 8.0944089,-3.8030051,-4.2914038,-0.5291809,0.6095813,-3.1170025 C01 [X(C12H17N1O2)] -0.9258858 0.1296967 0.0661822 @ 0.000030429 -0.000020732 0.000005838 -0.000019818 0.000029878 -0.000003073 0.000001008 0.000003511 -0.000008648 -0.000012108 0.000008030 0.000018207 -0.000042795 0.000004106 0.000012290 0.000046580 -0.000005747 -0.000008741 0.000002410 -0.000009658 -0.000014903 -0.000020656 0.000000141 -0.000017332 -0.000010312 -0.000020993 0.000016294 -0.000000689 -0.000034388 0.000018296 -0.000021274 0.000023523 -0.000005614 0.000035360 0.000019094 -0.000026279 0.000034445 0.000020088 -0.000014245 -0.000028850 0.000013187 -0.000009696 -0.000002057 -0.000025096 0.000001797 -0.000003181 -0.000009590 -0.000005177 0.000002216 -0.000001871 -0.000006388 -0.000001455 0.000007618 0.000006682 0.000001702 0.000005089 0.000008758 -0.000003464 -0.000008246 0.000007261 -0.000003639 -0.000008560 0.000006553 0.000004878 0.000008459 -0.000005881 0.000007663 0.000006149 0.000011211 -0.000003541 -0.000008550 0.000006928 0.000007159 -0.000003752 0.000015376 0.000007167 -0.000004006 0.000007174 0.000000889 -0.000005960 0.000020946 0.000008659 0.000008309 -0.000002141 -0.000014062 -0.000006377 -0.000012504 0.000000656 0.000006906 -0.000001390 -0.000003407 -0.000000633 -0.000013089 0.000000089 0.000010069 -0.000008508 190.13389999999993 AuxInfo=1/0/N:9,7,15,13,14,11,12,5,6,10,8,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:32OONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s7;s8;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s3;s3;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000251828 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:9,7,15,13,14,11,12,5,6,10,8,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:32OONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s7;s8;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s3;s3;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2956.inp" -scrdir="/scratch/" chk=000251828-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 000251828 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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| 0.000285 0.000086 0.148011 0.030567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565711e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.7925799537 184 428 184 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:9,7,15,13,14,11,12,5,6,10,8,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:32OONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s7;s8;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s3;s3;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419556 0.000000 3.757515 3.754293 0.000000 2.501210 2.495500 1.482291 0.000000 1.476203 2.859577 2.443443 1.556264 0.000000 2.860126 1.475246 2.442113 1.553588 2.480229 0.000000 3.023015 3.044560 2.560748 1.560871 2.548335 2.585037 0.000000 1.464338 1.465151 4.161241 2.897948 2.407353 2.404493 3.607682 0.000000 4.436071 3.736501 3.155519 2.615386 3.959468 3.144999 1.542529 4.712799 0.000000 2.429185 2.428865 5.635507 4.292229 3.744623 3.741776 4.676819 1.514487 5.706270 0.000000 3.706569 2.794259 6.453399 5.124007 4.901413 4.233489 5.415038 2.539111 6.147812 1.415790 0.000000 2.795720 3.706312 6.456587 5.127645 4.238229 4.899975 5.402590 2.539603 6.601344 1.415635 2.449103 0.000000 4.842108 4.185391 7.833556 6.471792 6.155970 5.638472 6.635139 3.836892 7.347218 2.450143 1.412693 2.825843 0.000000 4.187233 4.841333 7.836289 6.474796 5.643109 6.154009 6.625191 3.837259 7.730357 2.450064 2.825760 1.412795 2.445511 0.000000 5.039374 5.037966 8.445614 7.056229 6.470787 6.467436 7.168644 4.347664 8.065347 2.833924 2.451267 2.451282 1.414400 1.414241 0.000000 2.061507 3.845259 2.814820 2.215971 1.103832 3.469038 2.753790 3.329802 4.233022 4.489084 5.733349 4.713240 6.897592 6.077598 7.048520 0.000000 2.135071 3.264989 2.582788 2.183761 1.111065 2.733005 3.505850 2.680757 4.782692 4.068055 5.203540 4.573686 6.472651 5.978839 6.803763 1.810485 0.000000 3.247444 2.132894 2.583526 2.178153 2.720682 1.111335 3.531146 2.663841 4.128611 4.052342 4.561389 5.185952 5.966111 6.455528 6.788609 3.762516 2.500174 0.000000 3.854107 2.062850 2.813113 2.220510 3.473428 1.102187 2.831763 3.328535 2.803493 4.489197 4.709030 5.736866 6.074170 6.900572 7.048528 4.367731 3.771143 1.805678 0.000000 2.612275 2.712839 3.482880 2.181732 2.724201 2.832653 1.105300 3.154857 2.180244 3.934656 4.645753 4.586190 5.761182 5.713539 6.228351 2.979256 3.769744 3.845220 3.171893 0.000000 3.390450 4.017206 2.794178 2.167966 2.748993 3.518702 1.110609 4.314079 2.177775 5.362483 6.254345 5.866380 7.420465 7.097228 7.795976 2.494712 3.727204 4.330676 3.851528 1.778188 0.000000 2.094173 2.094111 4.181896 3.217017 2.599102 2.591573 4.293124 1.120396 5.377170 2.196879 3.085236 3.087385 4.344242 4.345736 4.857402 3.588877 2.378952 2.354505 3.574538 4.057900 4.955766 0.000000 4.567916 4.085729 1.026930 2.113416 3.373863 2.670605 2.882979 4.781308 2.943363 6.223777 6.870937 7.172892 8.264240 8.516693 9.002654 3.790136 3.523187 2.854807 2.624364 3.875161 3.239299 4.824535 0.000000 4.103468 4.565362 1.027573 2.109525 2.691981 3.373276 2.829950 4.796097 3.513433 6.236227 7.177320 6.890399 8.521536 8.281801 9.013590 2.645246 2.885265 3.537324 3.779432 3.798596 2.643023 4.851685 1.690751 0.000000 4.618294 3.329934 3.629078 2.955728 4.343356 2.904145 2.205107 4.550411 1.104956 5.433603 5.633301 6.487976 6.816210 7.537117 7.686140 4.842350 5.084061 3.914738 2.281657 2.516187 3.107691 5.216013 3.307517 4.221176 0.000000 5.075705 4.396699 2.838386 2.860230 4.305849 3.467245 2.208428 5.371866 1.107588 6.520633 6.995346 7.446198 8.258108 8.642978 9.009700 4.534122 4.971236 4.262275 3.031401 3.113711 2.583376 5.867657 2.353195 3.117924 1.793386 0.000000 5.076213 4.559113 4.119758 3.559427 4.735125 4.172797 2.188165 5.468242 1.104899 6.293696 6.706389 7.071535 7.789617 8.105892 8.434173 4.836728 5.658276 5.193743 3.840792 2.548304 2.475440 6.246050 3.933777 4.303176 1.777956 1.781058 0.000000 4.053954 2.440613 6.170969 4.929394 5.012675 3.790316 5.267295 2.731376 5.773369 2.170142 1.094039 3.435121 2.185378 3.919629 3.447208 5.948900 5.280171 4.113938 4.059800 4.624342 6.227655 3.184057 6.440558 6.996576 5.109019 6.555845 6.399448 0.000000 2.443090 4.055027 6.177655 4.936861 3.797103 5.013518 5.245326 2.732957 6.600146 2.170445 3.435436 1.094055 3.919733 2.185093 3.446954 4.068972 4.123161 5.262586 5.955745 4.518619 5.520673 3.188503 6.999164 6.467349 6.665162 7.382366 7.060784 4.329829 0.000000 5.812368 4.821974 8.558247 7.223864 7.063606 6.250615 7.349859 4.712837 7.889415 3.441459 2.175546 3.921761 1.095928 3.439790 2.180016 7.853501 7.369285 6.575429 6.533810 6.492555 8.204224 5.175272 8.892167 9.306473 7.237627 8.795566 8.308705 2.516850 5.015609 0.000000 4.824163 5.811774 8.562705 7.228664 6.256020 7.062377 7.333931 4.713357 8.515432 3.441344 3.921652 2.175612 3.439758 1.095902 2.179797 6.539471 6.586062 7.351381 7.858180 6.417327 7.679084 5.177468 9.305996 8.913468 8.412943 9.430038 8.830195 5.015480 2.516338 4.347156 0.000000 6.102700 6.101098 9.536258 8.138197 7.546510 7.543039 8.192389 5.443607 9.051265 3.929952 3.444483 3.444592 2.181647 2.181648 1.096028 8.087714 7.880424 7.865385 8.087645 7.219287 8.801825 5.929518 10.085661 10.096245 8.649654 10.021751 9.361585 4.354841 4.354600 2.513337 2.513304 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:9,7,15,13,14,11,12,5,6,10,8,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:32OONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s7;s8;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s3;s3;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4393936 0.3042947 0.2875589 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= 7750 NPrTT= 39147 LenC2= 7136 LenP2D= 23794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.513736142925 -671.590465057728 -0.076728914803 -671.761935632301 -0.171470574574 -671.765796666216 -0.003861033915 -671.770523570048 -0.004726903831 -671.770836111921 -0.000312541874 -671.770856376280 -0.000020264358 -671.770861175559 -0.000004799279 -671.770983925894 -0.000122750334 -671.770984301242 -0.000000375348 -671.770984283717 0.000000017525 -671.770984328615 -0.000000044899 -671.770984329849 -0.000000001234 -671.770984330067 -0.000000000218 -671.770984330091 -0.000000000025 -671.770984330 15 6.683805039239e+02 -3.591653826026e+03 1.238709757818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023839. 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= 17020 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= 7.24D-15 1.01D-09 XBig12= 2.25D+02 8.01D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 4.49D+01 1.78D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 2.18D-01 5.16D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 3.72D-05 6.34D-04. 54 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 8.80D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 9.63D-13 7.85D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.26D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.195 5.795 130.786 12.377 -11.723 100.824 276.790 15.736 248.384 33.987 -39.121 170.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.100S Thu Feb 8 15:03:40 2018 -18.77081 -18.77074 -13.98438 -9.99720 -9.94469 -9.94453 -9.94342 -9.90997 -9.90104 -9.90020 -9.90014 -9.89781 -9.89779 -9.88856 -9.88485 -0.97471 -0.91110 -0.82100 -0.77156 -0.71242 -0.68602 -0.66760 -0.65736 -0.61854 -0.59901 -0.56111 -0.53788 -0.52494 -0.49516 -0.46789 -0.46237 -0.43228 -0.42845 -0.42411 -0.42136 -0.39697 -0.39152 -0.38434 -0.37847 -0.36680 -0.36277 -0.35162 -0.34432 -0.31593 -0.31106 -0.30584 -0.30282 -0.29571 -0.29403 -0.28522 -0.27010 -0.22336 -0.21922 -0.21690 -0.21318 -0.19074 -0.03618 -0.03035 0.03510 0.05943 0.07201 0.09274 0.10064 0.10264 0.11257 0.11713 0.12577 0.13124 0.13622 0.13769 0.14651 0.14863 0.15223 0.15773 0.16344 0.17074 0.17265 0.17634 0.18348 0.19640 0.20820 0.21056 0.21358 0.22287 0.22902 0.23515 0.23895 0.25896 0.27508 0.27813 0.28064 0.28473 0.29032 0.29665 0.31658 0.32160 0.32339 0.34568 0.35321 0.35648 0.35966 0.36748 0.37386 0.38001 0.38203 0.39570 0.40926 0.40992 0.41542 0.41905 0.42272 0.43960 0.44580 0.47423 0.47559 0.48356 0.49485 0.50743 0.52147 0.52536 0.53820 0.56259 0.57961 0.60310 0.63196 0.63549 0.64093 0.66895 0.68049 0.70868 0.72599 0.73502 0.77671 0.85603 0.86444 0.89318 0.90167 0.91411 0.92878 0.93525 0.93671 0.95153 0.98353 0.99263 1.00454 1.01790 1.03577 1.05684 1.06540 1.07322 1.09921 1.11230 1.13221 1.13998 1.15429 1.17255 1.18816 1.19408 1.20242 1.27674 1.28501 1.31847 1.33913 1.35247 1.41158 1.47866 1.51299 1.75821 1.81112 22.33277 22.47051 22.52520 22.56347 22.58983 22.59614 22.60972 22.65114 22.66190 22.67567 22.69047 22.78402 31.50156 41.53636 41.55427 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 N 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 H -0.246636 -0.246992 -0.614809 0.240718 -0.394355 -0.416688 -0.346397 -0.041969 -0.724860 0.352454 -0.392409 -0.392959 -0.221462 -0.221273 -0.238872 0.221989 0.218677 0.216172 0.232210 0.249006 0.184011 0.197459 0.271512 0.265917 0.233148 0.191148 0.225873 0.261891 0.262167 0.224649 0.224682 0.225996 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 O N C C C C C C C C C C C C -0.246636 -0.246992 -0.077379 0.240718 0.046312 0.031693 0.086620 0.155490 -0.074691 0.352454 -0.130519 -0.130792 0.003187 0.003409 -0.012876 0.00000 -9.28102057e-01 -8.51580140e-02 -9.90250120e-02 1.81194863e+02 5.79450346e+00 1.30785826e+02 1.23769950e+01 -1.17228045e+01 1.00823892e+02 -11.4140 0.0005 0.0006 0.0007 9.3998 15.0606 29.9911 44.3941 68.2060 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 29.7915 44.3745 68.0931 120.4285 147.2565 180.4751 204.3310 220.6478 240.9236 274.0220 296.6302 297.5097 375.0911 381.7806 403.7223 412.3690 455.7019 475.6468 500.5993 530.1807 609.7695 615.9309 656.0215 661.2778 702.9569 721.7764 744.6820 783.2869 859.6253 861.2250 894.0952 909.6880 923.7189 932.5113 949.4892 960.4056 985.9146 990.6664 994.3123 999.0018 1005.4604 1025.0807 1040.4314 1054.6197 1082.2519 1085.7285 1148.7089 1171.5849 1178.3560 1184.3430 1192.2895 1215.7005 1258.4651 1266.6438 1308.6186 1311.7790 1319.8736 1335.5622 1347.4134 1353.2329 1364.6989 1384.9092 1391.1758 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