Gaussian 09 GINC-KIMIK2024 CBGUSER 000249516 EM64L-G09RevD.01 3-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 182.11189999999993 0 1 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3143.inp" -scrdir="/scratch/" chk=000249516.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 000249516 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 16 16 16 14 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 1 15.9949146 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 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 1.0078250 0 0 0 2 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 9 13 10 13 5 7 10 6 15 16 8 17 18 9 19 20 11 21 22 23 24 12 25 26 27 28 29 30 14 31 32 33 1.4608 1.3797 1.2236 1.2076 1.482 1.4832 1.4016 1.5381 1.1177 1.1115 1.5337 1.1077 1.107 1.531 1.1223 1.1139 1.5266 1.108 1.1079 1.1058 1.105 1.5019 1.0964 1.0961 1.0962 1.103 1.0975 1.0976 1.4885 1.1013 1.1023 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 4 4 4 9 9 19 6 6 6 11 11 21 1 1 1 7 7 23 2 2 4 8 8 8 25 25 26 10 10 10 28 28 29 1 1 3 13 13 13 31 31 32 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 7 10 10 6 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 7 23 24 23 24 24 4 12 12 25 26 27 26 27 27 28 29 30 29 30 30 3 14 14 31 32 33 32 33 33 118.0401 116.7617 124.3123 118.8454 111.5266 108.4759 109.7426 110.3529 110.6451 105.9224 111.0444 109.9904 110.3159 110.0854 110.1352 105.1099 111.9176 108.8267 110.1056 109.107 110.1737 106.5491 111.5571 110.0182 109.9767 109.6232 109.623 105.884 110.7562 101.3138 108.6972 113.3479 111.4932 110.7174 119.2388 122.7312 118.0266 111.7012 111.2247 111.7201 107.3602 107.2425 107.3458 109.4422 112.6599 112.0964 107.2609 107.0036 108.111 121.8596 108.8547 129.2858 112.61 110.581 110.7984 107.696 107.9967 106.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 13 13 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 7 23 24 3 14 6 15 16 6 15 16 9 19 20 9 19 20 2 12 2 12 8 17 18 8 17 18 8 17 18 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 78.5015 -160.9648 -44.3124 -1.2367 178.7778 -89.2154 32.5198 147.8113 87.4723 -150.7925 -35.5011 -75.7265 163.6123 47.1715 107.3968 -13.2644 -129.7052 -178.8713 1.785 -2.2479 178.4085 -178.631 59.2608 -56.2362 60.7267 -61.3815 -176.8786 -56.1744 -178.2826 66.2204 -179.3116 58.8018 -57.4538 -57.2586 -179.1453 64.5992 58.189 -63.6977 -179.9532 78.2749 -34.8107 -160.5489 -161.2269 85.6875 -40.0506 -44.5845 -157.6701 76.5918 60.0405 179.9789 -60.0882 -177.845 -57.9066 62.0263 -62.0214 57.917 177.8499 4.812 124.0444 -113.7431 -175.8689 -56.6364 65.576 -1.652 -122.1895 119.4258 178.364 57.8264 -60.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6931 LenP2D= 22783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.34D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00018 0.00210 0.00262 0.00314 0.00341 0.00403 0.00539 0.00586 0.00827 0.01140 0.01834 0.02927 0.03507 0.03517 0.03558 0.04396 0.04567 0.04788 0.04832 0.05082 0.05383 0.05443 0.05502 0.05555 0.05680 0.05918 0.06794 0.07077 0.07446 0.08243 0.08356 0.09336 0.09629 0.11572 0.12084 0.12197 0.12357 0.13009 0.13654 0.14912 0.15505 0.15629 0.15927 0.15998 0.16015 0.16040 0.16076 0.16460 0.19057 0.21139 0.21848 0.22175 0.22599 0.23103 0.23809 0.25192 0.25555 0.26184 0.27599 0.28838 0.29226 0.29917 0.30065 0.30944 0.31524 0.32153 0.32298 0.32412 0.32759 0.32819 0.32827 0.32846 0.33003 0.33078 0.33154 0.33251 0.33339 0.33427 0.33553 0.33925 0.33961 0.34092 0.34118 0.34171 0.34229 0.35211 0.37750 0.39473 0.46103 0.46816 0.83382 0.96515 RFO step: Lambda=-3.70687040D-08. 1 2 3 0.00112838 0.00000102 0.00000000 0.00000092 0.00000001 0.00000001 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 A57 A58 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 2.82658 2.64681 2.40875 2.36747 2.79573 2.79363 2.63054 2.92511 2.09087 2.08628 2.92044 2.09501 2.09490 2.90392 2.08900 2.08475 2.91736 2.09658 2.09646 2.07730 2.08764 2.88859 2.09013 2.08856 2.09041 2.07855 2.08688 2.09030 2.86029 2.08081 2.08904 2.07977 2.03005 2.06284 2.17272 2.04750 1.98374 1.88443 1.90714 1.91268 1.91507 1.85626 1.95967 1.90900 1.90848 1.91075 1.91615 1.85694 1.97854 1.89347 1.90723 1.86629 1.91969 1.89656 1.96697 1.90933 1.90751 1.91147 1.90986 1.85536 1.95089 1.82359 1.89863 1.93449 1.91742 1.93706 2.10751 2.11768 2.05792 1.93725 1.94428 1.93864 1.88131 1.87831 1.88132 1.87480 1.96774 1.93907 1.90405 1.89034 1.88631 2.14993 1.93019 2.20282 1.93837 1.90637 1.91632 1.88100 1.93293 1.88766 1.47033 -2.71979 -0.65000 -0.03717 3.08189 -1.44670 0.67906 2.69104 1.67747 -2.47997 -0.46799 -1.74969 2.46329 0.39817 1.40807 -0.66214 -2.72725 3.13477 0.00552 -0.02411 3.12983 3.09914 0.97433 -1.05275 0.98916 -1.13565 3.12046 -1.04295 3.11543 1.08835 3.14116 1.01030 -1.01452 -1.01822 3.13411 1.10929 1.01423 -1.11663 -3.14145 1.11964 -0.90703 -3.05411 -3.07771 1.17880 -0.96828 -1.02135 -3.04802 1.08809 1.04513 -3.14147 -1.04392 -3.10840 -1.01181 1.08574 -1.08105 1.01554 3.11309 0.17510 2.27326 -1.88947 -2.97891 -0.88076 1.23970 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-0.00001 0.00010 -0.00006 -0.00001 -0.00004 0.00002 0.00009 -0.00006 -0.00004 0.00010 -0.00022 0.00011 -0.00007 0.00018 -0.00011 -0.00009 -0.00007 -0.00015 0.00013 -0.00053 -0.00050 -0.00037 -0.00031 -0.00034 -0.00020 -0.00015 0.00063 0.00102 0.00093 0.00048 0.00087 0.00078 -0.00059 -0.00034 -0.00043 -0.00018 0.00018 0.00019 0.00014 -0.00003 -0.00003 -0.00007 0.00002 0.00002 -0.00002 0.00003 0.00005 0.00005 0.00005 0.00007 0.00007 0.00009 0.00010 0.00011 0.00075 0.00075 0.00078 0.00043 0.00044 0.00046 0.00041 0.00041 0.00044 0.00019 0.00019 0.00019 0.00018 0.00018 0.00018 0.00019 0.00019 0.00019 0.00102 0.00106 0.00111 0.00077 0.00081 0.00087 -0.00049 -0.00032 -0.00012 -0.00117 -0.00100 -0.00080 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 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 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00003 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-0.00013 -0.00014 0.00286 0.00304 0.00282 0.00286 0.00304 0.00282 0.00002 -0.00007 0.00000 0.00003 0.00004 -0.00002 0.00002 -0.00004 0.00003 -0.00006 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00006 -0.00006 -0.00001 -0.00005 0.00008 -0.00002 -0.00002 0.00019 -0.00006 0.00002 -0.00011 0.00000 -0.00005 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00014 0.00020 -0.00022 0.00012 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00018 -0.00008 -0.00006 -0.00001 -0.00003 0.00000 -0.00004 -0.00009 0.00013 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00001 -0.00003 0.00003 0.00010 -0.00013 0.00001 0.00002 -0.00017 0.00010 -0.00020 0.00019 0.00005 -0.00033 -0.00030 -0.00037 0.00011 -0.00054 -0.00054 -0.00040 -0.00033 -0.00054 -0.00040 -0.00033 0.00038 0.00075 0.00068 0.00038 0.00075 0.00068 -0.00051 -0.00036 -0.00051 -0.00036 0.00016 0.00017 0.00013 -0.00008 -0.00007 -0.00011 -0.00002 -0.00001 -0.00005 0.00006 0.00008 0.00008 0.00007 0.00009 0.00009 0.00012 0.00014 0.00014 0.00069 0.00069 0.00071 0.00037 0.00037 0.00039 0.00034 0.00034 0.00036 0.00013 0.00014 0.00014 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 0.00080 0.00083 0.00088 0.00065 0.00068 0.00073 0.00237 0.00272 0.00270 0.00170 0.00204 0.00202 2.82660 2.64674 2.40875 2.36750 2.79577 2.79362 2.63056 2.92507 2.09090 2.08622 2.92044 2.09501 2.09491 2.90390 2.08897 2.08476 2.91735 2.09658 2.09646 2.07731 2.08765 2.88862 2.09014 2.08856 2.09041 2.07856 2.08687 2.09031 2.86023 2.08081 2.08910 2.07970 2.03005 2.06278 2.17280 2.04748 1.98372 1.88462 1.90708 1.91270 1.91495 1.85626 1.95962 1.90903 1.90846 1.91076 1.91616 1.85698 1.97854 1.89334 1.90744 1.86607 1.91980 1.89659 1.96696 1.90933 1.90750 1.91146 1.90988 1.85536 1.95107 1.82350 1.89857 1.93448 1.91739 1.93706 2.10747 2.11759 2.05806 1.93724 1.94427 1.93864 1.88132 1.87831 1.88132 1.87479 1.96782 1.93900 1.90404 1.89031 1.88634 2.15003 1.93007 2.20283 1.93839 1.90620 1.91642 1.88080 1.93312 1.88771 1.47000 -2.72009 -0.65036 -0.03705 3.08135 -1.44723 0.67866 2.69071 1.67693 -2.48037 -0.46832 -1.74931 2.46404 0.39885 1.40845 -0.66139 -2.72657 3.13426 0.00517 -0.02462 3.12946 3.09930 0.97451 -1.05262 0.98908 -1.13571 3.12035 -1.04297 3.11542 1.08830 3.14123 1.01038 -1.01444 -1.01815 3.13419 1.10937 1.01435 -1.11650 -3.14132 1.12033 -0.90634 -3.05340 -3.07735 1.17917 -0.96789 -1.02101 -3.04768 1.08845 1.04526 -3.14133 -1.04378 -3.10828 -1.01169 1.08586 -1.08092 1.01567 3.11322 0.17590 2.27409 -1.88859 -2.97826 -0.88008 1.24043 0.55656 -1.51537 2.70060 -2.60908 1.60217 -0.46505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.007297 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.341481e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 9 13 10 13 5 7 10 6 15 16 8 17 18 9 19 20 11 21 22 23 24 12 25 26 27 28 29 30 14 31 32 33 1.4958 1.4006 1.2747 1.2528 1.4794 1.4783 1.392 1.5479 1.1064 1.104 1.5454 1.1086 1.1086 1.5367 1.1055 1.1032 1.5438 1.1095 1.1094 1.0993 1.1047 1.5286 1.1061 1.1052 1.1062 1.0999 1.1043 1.1061 1.5136 1.1011 1.1055 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 4 4 4 9 9 19 6 6 6 11 11 21 1 1 1 7 7 23 2 2 4 8 8 8 25 25 26 10 10 10 28 28 29 1 1 3 13 13 13 31 31 32 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 7 10 10 6 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 7 23 24 23 24 24 4 12 12 25 26 27 26 27 27 28 29 30 29 30 30 3 14 14 31 32 33 32 33 33 116.3135 118.1918 124.4879 117.3131 113.6602 107.9698 109.2712 109.5885 109.7253 106.3557 112.2808 109.3776 109.3479 109.4781 109.7871 106.395 113.362 108.4881 109.2765 106.9306 109.9899 108.6649 112.6991 109.3966 109.2921 109.5191 109.4267 106.3043 111.7776 104.4838 108.7833 110.8382 109.86 110.9854 120.7514 121.3343 117.9103 110.9962 111.3988 111.0757 107.7908 107.6192 107.7917 107.4184 112.7429 111.1004 109.0938 108.3084 108.0776 123.1817 110.592 126.2122 111.0602 109.2269 109.7968 107.7734 110.7488 108.1551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 4 4 4 1 1 1 3 3 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 9 9 9 13 13 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 7 23 24 3 14 6 15 16 6 15 16 9 19 20 9 19 20 2 12 2 12 8 17 18 8 17 18 8 17 18 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 84.2438 -155.8326 -37.2421 -2.1294 176.5794 -82.8895 38.9071 154.1851 96.1117 -142.0917 -26.8136 -100.2499 141.1359 22.8136 80.6767 -37.9376 -156.2598 179.6092 0.3165 -1.3815 179.3258 177.5676 55.8252 -60.318 56.6747 -65.0677 178.7891 -59.7566 178.5011 62.3579 179.9754 57.886 -58.1276 -58.3396 179.571 63.5574 58.1109 -63.9785 -179.9921 64.1507 -51.9689 -174.9875 -176.3401 67.5404 -55.4782 -58.5189 -174.6385 62.3429 59.8814 -179.9928 -59.8123 -178.0983 -57.9725 62.2081 -61.9395 58.1863 178.3668 10.0326 130.2481 -108.2585 -170.6791 -50.4636 71.0298 31.7527 -86.98 154.5783 -149.5867 91.6806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837086 0.000000 2.262913 5.843373 0.000000 3.125371 2.266490 4.368244 0.000000 3.143658 3.645181 4.551275 1.482029 0.000000 4.200149 4.404598 5.022379 2.496965 1.538055 0.000000 2.462382 2.725064 3.162846 1.483239 2.525080 3.334127 0.000000 4.921037 5.837942 5.789993 3.850454 2.532201 1.533715 4.674044 0.000000 1.460818 3.648383 2.716777 2.497882 3.201778 4.340707 1.531041 5.423501 0.000000 4.362252 1.223622 5.608043 1.401557 2.550013 3.359561 2.483995 4.714105 3.467740 0.000000 6.183244 6.831889 6.654668 5.027090 3.893408 2.530486 5.741288 1.526600 6.656757 5.785189 0.000000 5.410314 2.395896 6.857251 2.489634 2.944720 3.552364 3.854572 4.618263 4.744522 1.501903 5.636535 0.000000 1.379704 5.797559 1.207599 4.050509 3.960125 4.622621 3.141749 5.212893 2.435672 5.369910 6.252346 6.470286 0.000000 2.333831 7.000740 2.439355 5.034717 4.534623 5.081838 4.418181 5.239088 3.710535 6.401216 6.236240 7.297288 1.488544 0.000000 2.286403 4.355860 3.841042 2.120263 1.117689 2.193314 2.603969 2.796125 2.802446 3.391711 4.207901 3.949345 3.056236 3.469678 0.000000 3.805358 3.921976 5.504130 2.131860 1.111532 2.192408 3.401639 2.761724 3.879874 2.733549 4.193299 2.608136 4.783134 5.199619 1.779430 0.000000 4.067313 4.594332 4.377398 2.751641 2.181178 1.107718 3.096457 2.178580 4.197744 3.751593 2.761570 4.273735 4.200901 4.768797 2.540077 3.108049 0.000000 5.071883 4.142566 5.865477 2.733060 2.184767 1.106956 3.753355 2.178645 4.959708 3.137183 2.769368 3.067538 5.572685 6.146793 3.112790 2.577733 1.758311 0.000000 3.401661 2.261976 3.755698 2.129311 3.448263 4.121872 1.122308 5.568543 2.174528 2.540743 6.520468 4.031906 3.994597 5.375942 3.693118 4.240935 3.823759 4.304877 0.000000 2.616033 3.594592 2.626554 2.139282 2.716929 3.062544 1.113862 4.330769 2.181978 3.271886 5.207991 4.522698 2.805377 4.037615 2.673847 3.775836 2.482832 3.599634 1.792320 0.000000 5.390005 5.999968 6.581657 4.139974 2.770165 2.177904 5.200552 1.107963 5.861150 4.802289 2.166601 4.391838 5.885415 5.856225 3.140290 2.535370 3.097027 2.543167 6.085667 5.062923 0.000000 4.441167 6.317611 5.285110 4.146038 2.758697 2.177329 4.739965 1.107904 5.219490 5.221584 2.166554 5.304915 4.591167 4.368679 2.557946 3.065466 2.548204 3.096412 5.749289 4.332747 1.768320 0.000000 1.997663 3.524814 3.729612 2.644887 3.348406 4.723055 2.215601 5.746427 1.105821 3.335501 7.100865 4.456185 3.250703 4.304883 3.031557 3.722933 4.819734 5.268444 2.730101 3.102630 5.985528 5.581779 0.000000 2.095224 4.180812 2.512160 3.437527 4.254396 5.272930 2.192000 6.385781 1.105010 4.269774 7.534860 5.647370 2.612257 4.001509 3.836815 4.976706 4.971567 5.866789 2.411958 2.652226 6.899094 6.143479 1.818909 0.000000 6.121739 7.005211 6.212669 5.201880 4.223105 2.801582 5.651895 2.184126 6.602166 6.067208 1.096400 6.157026 5.971959 5.995094 4.425080 4.763464 2.577957 3.131912 6.385928 4.935274 3.092005 2.537337 7.201357 7.366158 0.000000 6.854606 7.825783 7.367912 5.957063 4.703820 3.489732 6.686220 2.177926 7.478313 6.735005 1.096056 6.486279 6.877653 6.641298 4.891207 4.864994 3.773795 3.779842 7.524196 6.156979 2.503854 2.503888 7.881988 8.372675 1.766511 0.000000 6.840390 6.720843 7.345701 5.197266 4.230801 2.802176 6.042931 2.184247 7.119667 5.711177 1.096250 5.391867 7.014492 7.150363 4.784978 4.441688 3.120815 2.587414 6.690058 5.586379 2.537599 3.091980 7.518345 8.006381 1.765333 1.766227 0.000000 6.343751 2.532182 7.728982 3.401245 4.031629 4.551242 4.621222 5.626705 5.523692 2.138989 6.531283 1.103042 7.419690 8.322490 5.028629 3.696765 5.209587 3.923595 4.567176 5.339593 5.368484 6.370389 5.178424 6.327868 7.047745 7.386428 6.158870 0.000000 5.747692 3.153018 7.044350 2.802059 2.866508 2.997544 4.204740 3.940614 5.258747 2.174908 4.775793 1.097477 6.665973 7.389507 3.966734 2.568005 3.794191 2.287037 4.481456 4.631673 3.701601 4.784787 5.135744 6.198367 5.350848 5.618929 4.410930 1.771881 0.000000 5.341309 3.094315 7.072474 2.854238 3.003147 3.877339 4.251975 4.695672 4.835602 2.168137 5.875845 1.097650 6.514122 7.195357 3.856379 2.309965 4.736870 3.602647 4.597768 4.988328 4.274664 5.263862 4.352211 5.808614 6.508876 6.603399 5.740074 1.769085 1.777144 0.000000 2.375709 6.999692 3.312277 4.978565 4.310912 5.031753 4.634261 5.040844 3.835426 6.294497 6.190117 7.027871 2.165459 1.101325 3.193714 4.761159 4.959632 6.102995 5.666190 4.451955 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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 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 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|33 H 1S|2S 1.13236 0.85932 0.94995 0.87408 1.22989 1.06151 1.15049 0.44852 0.24636 0.30574 1.13242 0.85929 0.96712 0.84048 1.20212 1.10441 1.11152 0.37859 0.26103 0.40197 1.13244 0.85923 0.97318 0.83431 1.04348 1.22990 1.14101 0.35520 0.33339 0.30464 1.15922 0.83110 0.82033 0.69047 1.00569 0.95589 1.11093 0.18073 0.05666 0.32074 1.17432 0.81417 0.72846 0.66866 0.91988 0.79435 0.91867 0.12698 0.07563 0.14857 1.17430 0.81422 0.72718 0.59728 0.89244 0.88318 0.88628 0.13485 0.11788 0.12621 1.17429 0.81425 0.73087 0.63921 0.78560 0.97525 0.88205 0.04008 0.22526 0.13698 1.17428 0.81430 0.72459 0.59872 0.89564 0.87620 0.89154 0.12422 0.11498 0.12063 1.17443 0.81412 0.75335 0.60177 0.94918 0.67787 0.96050 0.13059 0.04541 0.19166 1.17450 0.81420 0.79421 0.20507 0.87325 0.84699 0.78846 0.08407 0.06133 0.13906 1.17422 0.81435 0.72614 0.67576 0.90487 0.92437 0.89076 0.19511 0.22962 0.16959 1.17416 0.81426 0.72664 0.70797 0.88796 0.94942 0.91710 0.16950 0.25614 0.19431 1.17458 0.81405 0.81349 0.18533 0.74163 0.93233 0.80068 0.13891 0.04033 0.07437 1.17414 0.81434 0.72717 0.70751 0.94095 0.86615 0.95368 0.22832 0.13795 0.22456 0.50715 0.24717 0.51427 0.27199 0.51333 0.28463 0.51464 0.28345 0.49592 0.23795 0.50848 0.24123 0.51443 0.28892 0.51440 0.29184 0.51149 0.24879 0.51031 0.25289 0.51449 0.26826 0.51510 0.26404 0.51452 0.26927 0.50480 0.23037 0.51053 0.25301 0.50888 0.25523 0.50562 0.23721 0.50308 0.24546 0.50404 0.25194 1.6853 -4.5531 -0.8337 4.9261 -81.9662 -97.5707 -88.4668 2.1420 2.3165 2.2449 7.3683 -8.2361 0.8678 2.1420 2.3165 2.2449 -61.9420 -150.6649 25.6721 -46.0954 -18.4580 -12.2418 -7.2226 -22.2073 41.2169 1.4118 -2557.8551 -2018.2796 -751.5612 -57.9556 100.2151 -119.4372 478.3551 78.4893 380.1031 -646.9002 -588.6215 -435.8862 98.1411 8.3988 -28.4862 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 0 182.11189999999993 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.304094 0.000000 2.334955 5.838878 0.000000 3.049290 2.318830 4.378204 0.000000 3.424937 3.696129 4.560848 1.479436 0.000000 4.689527 4.560399 5.254238 2.534315 1.547902 0.000000 2.510825 2.730981 3.304207 1.478327 2.537844 3.329418 0.000000 5.531100 6.003984 5.933565 3.897816 2.568718 1.545428 4.676164 0.000000 1.495763 3.231895 2.765175 2.519627 3.479963 4.598500 1.536688 5.773311 0.000000 3.957182 1.274656 5.557236 1.392021 2.541389 3.466745 2.451874 4.832363 3.223019 0.000000 6.888777 7.060499 6.973362 5.104948 3.949955 2.571577 5.758431 1.543799 7.000195 5.962904 0.000000 5.044314 2.446988 6.790893 2.503252 2.948172 3.715038 3.854764 4.806300 4.597283 1.528574 5.902540 0.000000 1.400631 5.506207 1.252812 3.989053 4.068859 5.052575 3.236037 5.667930 2.460984 5.111084 6.905943 6.202660 0.000000 2.396665 6.635882 2.470032 5.000069 4.744188 5.757438 4.555266 6.030365 3.786467 6.097615 7.318740 6.954550 1.513601 0.000000 2.780775 4.365778 3.766599 2.103086 1.106443 2.183712 2.649051 2.787055 3.242505 3.337146 4.231426 3.889235 3.181327 3.707512 0.000000 3.949968 3.933543 5.412483 2.117943 1.104010 2.183663 3.419252 2.812524 4.154155 2.682477 4.248727 2.527019 4.731505 5.176866 1.769467 0.000000 4.657568 4.729601 4.767176 2.763192 2.182616 1.108632 3.054498 2.181744 4.415426 3.837889 2.804008 4.423656 4.829420 5.705683 2.547583 3.095688 0.000000 5.444640 4.365513 6.160271 2.796621 2.182188 1.108575 3.768402 2.185687 5.141900 3.310693 2.807023 3.305399 5.969950 6.748455 3.096318 2.529706 1.775330 0.000000 3.435813 2.427366 4.015484 2.108060 3.364221 3.903571 1.105450 5.368284 2.138414 2.583141 6.277979 4.067528 4.146380 5.547831 3.673467 4.203189 3.511043 4.097350 0.000000 2.755887 3.764116 2.796004 2.116437 2.596217 3.023152 1.103202 4.217728 2.176588 3.335980 5.180130 4.594202 2.994056 4.302252 2.474320 3.649581 2.469533 3.668990 1.794340 0.000000 5.866805 6.168182 6.604544 4.189562 2.794080 2.181309 5.213994 1.109463 6.206536 4.920925 2.181462 4.573446 6.152650 6.361560 3.099987 2.582647 3.096720 2.542781 5.941441 4.939537 0.000000 5.144629 6.426971 5.328112 4.164632 2.794335 2.179908 4.720236 1.109398 5.616968 5.286886 2.180221 5.434913 5.054136 5.245546 2.554133 3.140816 2.533763 3.098465 5.548483 4.123932 1.775600 0.000000 2.065948 2.727657 3.773193 2.738466 3.876218 5.134927 2.184396 6.359461 1.099258 2.962196 7.643407 4.266836 3.296505 4.428336 3.814166 4.322709 5.115177 5.525035 2.530737 3.092496 6.646783 6.307771 0.000000 2.126468 3.953397 2.466201 3.460033 4.412721 5.355664 2.176072 6.525769 1.104733 4.149691 7.644995 5.596566 2.586886 4.023071 4.105786 5.183567 4.976626 5.919565 2.437805 2.528729 7.073695 6.302737 1.816210 0.000000 6.903249 7.215832 6.645688 5.264937 4.275976 2.838164 5.647608 2.197793 6.922829 6.228957 1.106051 6.410518 6.775865 7.302900 4.463034 4.814025 2.618111 3.168031 6.087197 4.919393 3.107732 2.544876 7.672729 7.425622 0.000000 7.589424 8.052757 7.623016 6.035846 4.765393 3.534792 6.706338 2.202244 7.858381 6.910379 1.105216 6.751043 7.510827 7.734107 4.911580 4.936891 3.819539 3.823331 7.298014 6.095111 2.526457 2.526346 8.514496 8.510816 1.786578 0.000000 7.461354 6.984619 7.713198 5.284971 4.276749 2.838903 6.068422 2.198908 7.412335 5.919713 1.106196 5.694599 7.636309 8.148216 4.799656 4.469541 3.167552 2.622200 6.448459 5.624069 2.549320 3.107695 7.955932 8.094043 1.785414 1.786704 0.000000 5.862459 2.527920 7.646472 3.385207 4.018325 4.685861 4.581362 5.806757 5.257581 2.133766 6.795069 1.099922 7.088788 7.895071 4.960528 3.622512 5.327948 4.130058 4.578275 5.413779 5.556585 6.493970 4.768102 6.191439 7.291354 7.659885 6.465637 0.000000 5.567368 3.242120 7.086756 2.784308 2.807487 3.138172 4.195605 4.102150 5.186396 2.204831 5.042096 1.104332 6.572786 7.290206 3.864088 2.365593 3.952627 2.519218 4.429650 4.719731 3.827547 4.889688 5.049959 6.163985 5.620763 5.877121 4.720429 1.795566 0.000000 4.888767 3.108156 6.845746 2.898417 3.068205 4.092528 4.267492 4.950946 4.737385 2.185743 6.200934 1.106137 6.078653 6.616789 3.818316 2.340580 4.917446 3.886521 4.689632 4.993050 4.544234 5.451851 4.342069 5.808823 6.808924 6.931150 6.103495 1.788226 1.789186 0.000000 2.500571 6.438390 3.299781 4.746898 4.316750 5.437055 4.635432 5.603946 3.980788 5.764749 6.991115 6.411631 2.168240 1.101117 3.300694 4.536399 5.597053 6.394247 5.697038 4.502184 5.757815 4.861718 4.466181 4.483407 7.139999 7.357376 7.783862 7.373723 6.732044 5.940457 0.000000 2.877944 7.153626 3.004317 5.774556 5.678482 6.782680 5.250145 7.110239 4.215994 6.752066 8.418216 7.640728 2.148274 1.105471 4.691480 6.054302 6.729767 7.738195 6.168457 5.118523 7.400283 6.341134 4.707916 4.312411 8.401145 8.833268 9.233406 8.514143 8.087837 7.249148 1.782600 0.000000 3.302025 7.435463 2.668938 5.618669 5.182054 5.955890 5.139701 6.026038 4.577791 6.829377 7.175200 7.666873 2.151884 1.100565 4.091505 5.680727 5.814025 7.015998 6.123954 4.665397 6.441832 5.110403 5.347452 4.716250 7.077341 7.487086 8.098794 8.656753 7.876367 7.373544 1.811726 1.786476 0.000000 0.6140741 0.4313350 0.2890959 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6891 LenP2D= 22500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.64D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.638475120432 -671.569483529144 0.068991591287 -671.877737873494 -0.308254344350 -671.854430977120 0.023306896374 -671.987279383086 -0.132848405966 -672.033706836658 -0.046427453572 -672.034105088352 -0.000398251694 -672.034244180185 -0.000139091833 -672.034252945198 -0.000008765013 -672.034334785548 -0.000081840350 -672.034334657425 0.000000128123 -672.034334969326 -0.000000311900 -672.034334986352 -0.000000017026 -672.034335014551 -0.000000028199 -672.034335015376 -0.000000000825 -672.034335015384 -0.000000000008 -672.034335015377 0.000000000007 -672.034335015 17 6.693750052674e+02 -3.471484518406e+03 1.178837815636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63037700e-01 -1.79134129e+00 -3.27985864e-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 33 8 8 8 7 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 1 0.004361724 -0.013369772 -0.018597895 -0.025926464 0.066199714 -0.000725793 -0.023859318 0.034595213 0.055734949 -0.002093253 -0.007275906 0.000933249 -0.003404584 0.001651366 -0.002436989 -0.000486779 -0.002071361 -0.001396695 0.004733544 0.013289543 0.002220368 0.000316455 -0.001232015 -0.000061869 -0.004862522 0.006884753 -0.004590297 0.008482220 -0.051020658 0.007083184 0.003526638 -0.004784648 0.002206070 0.014052542 0.002309543 -0.007886787 0.016210479 -0.027645394 -0.040160561 -0.001333368 -0.020836559 0.000833160 0.006665794 0.005954167 -0.000056763 -0.000068120 0.001364550 0.003767124 -0.001739473 -0.001274756 0.000066852 0.001047763 -0.000134256 -0.001920460 0.004278235 -0.010625777 -0.004867669 -0.000945730 0.000854201 -0.005304264 0.000223380 0.000889777 -0.001036405 -0.001434642 -0.000076936 0.000111568 0.001318882 0.008071224 0.004195836 0.000661452 0.001729598 0.000682739 -0.003913701 0.000910815 0.004984192 0.003021165 -0.005842212 0.000486332 0.004402398 0.004734407 -0.000877519 -0.003490086 0.000283284 0.001799374 0.002301517 -0.003743378 0.002582323 -0.000857609 -0.004422245 -0.003262622 0.000090713 0.003570361 0.000148577 -0.001544306 0.000779612 0.002131731 0.000265054 0.000283744 0.003214958 0.066199714 0.013323313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.048583270407 -672.048598957697 -0.000015687290 -672.048598331377 0.000000626319 -672.048599095402 -0.000000764024 -672.048599103385 -0.000000007984 -672.048599108311 -0.000000004926 -672.048599108647 -0.000000000336 -672.048599108684 -0.000000000037 -672.048599108702 -0.000000000018 -672.048599109 9 6.687797336941e+02 -3.443029879097e+03 1.165000370465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 V V V V V V V V V V V V V V V V V V V V -18.807980 -18.764470 -18.722863 -14.029377 -10.034724 -9.993254 -9.953816 -9.940692 -9.936733 -9.913485 -9.903756 -9.903508 -9.899633 -9.889794 -1.009284 -0.938454 -0.931937 -0.851118 -0.730592 -0.713708 -0.685780 -0.668354 -0.649249 -0.594307 -0.586502 -0.532088 -0.518288 -0.473573 -0.459634 -0.443074 -0.435225 -0.429553 -0.417203 -0.412439 -0.406445 -0.384716 -0.384130 -0.379950 -0.367292 -0.366317 -0.354972 -0.351611 -0.337345 -0.331928 -0.329054 -0.319737 -0.314676 -0.302234 -0.299984 -0.297190 -0.291049 -0.262823 -0.231916 -0.201450 -0.193465 -0.050922 -0.017967 0.046773 0.064346 0.077919 0.081767 0.085044 0.093678 0.102301 0.111071 0.120219 0.124798 0.128495 0.140470 0.141648 0.144389 0.150289 0.155950 0.159073 0.163461 0.167451 0.170841 0.173073 0.178896 0.187365 0.191381 0.197839 0.210950 0.212629 0.222327 0.223783 0.244078 0.250496 0.255761 0.259328 0.264444 0.265361 0.272659 0.282973 0.294533 0.298971 0.314990 0.322138 0.324209 0.331703 0.344768 0.345818 0.362789 0.374000 0.386058 0.390470 0.423169 0.424561 0.436605 0.454856 0.466352 0.474113 0.479220 0.495892 0.509548 0.515453 0.525707 0.538019 0.582252 0.621339 0.647680 0.671881 0.691370 0.714727 0.740355 0.774544 0.799396 0.830596 0.835521 0.848850 0.851574 0.865541 0.878855 0.895211 0.920121 0.927796 0.939306 0.963470 0.972097 1.013520 1.031606 1.041675 1.064993 1.068910 1.078302 1.088967 1.090996 1.106110 1.118731 1.127530 1.142998 1.161598 1.172987 1.194221 1.207583 1.224696 1.295902 1.305626 1.335482 1.442180 1.516016 1.635706 1.668291 1.730152 22.356170 22.405260 22.476272 22.498771 22.580083 22.601047 22.617271 22.620217 22.642138 22.666103 31.498305 41.497425 41.518263 41.568460 29.116060 29.117228 29.117889 22.046524 15.958349 15.958878 15.958472 15.958170 15.957582 15.955011 15.959281 15.957572 15.954999 15.957704 2.483762 2.409828 2.795264 2.098502 1.397896 1.534006 1.486534 1.527371 1.521569 1.591199 1.525644 1.256865 1.665127 1.606063 1.227833 1.352736 1.160182 1.343231 1.820528 1.213091 1.221181 1.122947 1.032943 1.386926 1.293078 1.295138 1.232585 1.288630 1.614743 1.384667 1.772005 1.229943 1.473131 1.452762 1.629821 1.741170 1.086191 2.335927 2.419816 2.050304 2.335014 2.251473 2.109921 2.005274 1.065938 1.042138 1.490976 1.295041 1.176332 1.382678 1.216859 1.176548 1.319999 1.175004 1.270700 1.213083 1.016536 1.336869 1.164860 1.345590 1.317484 1.285655 0.891800 1.160934 1.245360 1.281224 1.410146 1.451321 1.464041 1.924257 1.320779 1.417763 1.630000 1.167652 1.243153 1.300829 1.376675 1.345487 1.471808 1.811875 1.630708 1.707616 1.696829 1.577865 1.519791 2.020388 1.645720 1.734126 1.905663 1.951526 2.117531 2.207680 2.474389 2.111606 2.450987 2.311034 1.938907 2.175742 2.470726 2.878586 2.577086 2.265314 2.125226 1.904806 1.976697 2.572457 2.288763 2.251600 2.328082 2.721909 2.600779 2.473931 2.532776 2.801746 2.742535 2.788875 2.950739 2.743442 2.898925 2.825972 2.983894 3.023257 2.777636 2.845226 2.986657 2.737272 2.603765 2.867207 2.664579 2.613440 2.643963 2.706701 2.650146 2.632219 2.671633 2.865648 2.742216 2.648992 2.674307 2.694943 2.715846 2.849271 2.774955 2.873836 2.763476 3.667628 3.074786 5.134185 5.195990 5.014774 57.405634 57.406163 57.411776 57.411507 57.399528 57.387020 57.388253 57.386757 57.384072 57.377619 80.073263 105.848073 105.845996 105.845082 6.687797336941D+02 PT6955.800S Sat Feb 3 11:17:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 H -0.258224 -0.258956 -0.206781 -0.131750 -0.369675 -0.353816 -0.403841 -0.335098 -0.298873 0.218867 -0.704795 -0.797467 0.284299 -0.774763 0.245682 0.213741 0.202036 0.201912 0.266128 0.250291 0.196650 0.193757 0.239725 0.236801 0.217246 0.220863 0.216204 0.264830 0.236460 0.235892 0.257173 0.251455 0.244024 0.00000 -9.99325 -9.95382 -9.94069 -9.93673 -9.91349 -9.90376 -9.90351 -9.89963 -9.88979 -1.00928 -0.93845 -0.93194 -0.85112 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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 N 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|33 H 1S|2S 1.13243 0.85927 0.95341 0.89328 1.22421 1.00751 1.17740 0.44529 0.20048 0.36058 1.13251 0.85922 0.96939 0.86852 1.14151 1.05588 1.18094 0.37416 0.28479 0.43090 1.13254 0.85916 0.97602 0.85748 1.04107 1.27366 1.06126 0.38646 0.41534 0.24525 1.15921 0.83110 0.82165 0.68477 1.03761 0.98494 1.05357 0.22672 0.08213 0.21333 1.17432 0.81419 0.73128 0.65974 0.90087 0.79969 0.93275 0.13375 0.08183 0.16253 1.17431 0.81424 0.72716 0.60021 0.88321 0.88181 0.88890 0.11167 0.12033 0.13147 1.17429 0.81424 0.73553 0.62641 0.80703 0.97663 0.86540 0.04015 0.22627 0.13999 1.17430 0.81431 0.72409 0.60720 0.88738 0.87147 0.89309 0.11174 0.12230 0.12702 1.17444 0.81412 0.75115 0.61600 0.92360 0.67929 0.97511 0.10087 0.06169 0.20560 1.17457 0.81423 0.79259 0.23629 0.83796 0.82186 0.81281 0.09376 0.06310 0.12622 1.17426 0.81437 0.72478 0.68686 0.89175 0.91984 0.88931 0.18296 0.22806 0.17892 1.17419 0.81428 0.72567 0.71682 0.88704 0.94592 0.90323 0.17272 0.25926 0.19275 1.17470 0.81406 0.81436 0.22299 0.72080 0.87833 0.82250 0.15332 0.04596 0.06149 1.17417 0.81434 0.72764 0.71237 0.93701 0.86568 0.94255 0.21977 0.14727 0.20840 0.51423 0.25956 0.51672 0.25587 0.51285 0.28859 0.51289 0.28797 0.50567 0.23428 0.51306 0.24120 0.51379 0.29220 0.51348 0.29098 0.51173 0.22113 0.50887 0.25561 0.51053 0.27477 0.51103 0.27005 0.51059 0.27663 0.50565 0.22796 0.50858 0.26007 0.50535 0.25764 0.50512 0.24900 0.50177 0.24503 0.50468 0.25081 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 33 O O O N 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 H -0.253878 -0.297811 -0.248245 -0.095039 -0.390961 -0.333294 -0.405950 -0.332918 -0.301873 0.226606 -0.691120 -0.791878 0.291481 -0.749194 0.226213 0.227411 0.198563 0.199141 0.260058 0.245736 0.194007 0.195543 0.267139 0.235519 0.214698 0.218919 0.212782 0.266388 0.231357 0.237013 0.245883 0.253200 0.244502 0.00000 8.20422867e-01 -1.55857171e+00 -2.15181110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0853 -3.9615 -0.5469 4.5101 -80.8620 -95.2751 -90.5230 1.6524 2.6604 7.3474 8.0247 -6.3884 -1.6363 1.6524 2.6604 7.3474 -65.1659 -125.3364 31.5749 -39.7906 -18.1817 -12.1830 -0.9626 -20.2339 40.9883 -9.9437 -2843.8255 -1726.4997 -883.1385 -32.4600 -2.4616 -55.0656 445.1875 -49.5773 352.4982 -665.3725 -668.9697 -433.1920 114.4975 -21.8303 -20.6875 0 -672.0485991 4.608E-9 1.434E-5 5.9661854,-4.7496373,-1.2165482,1.2285185,1.9779563,5.4625803 C01 [X(C10H19N1O3)] 0.8204229 -1.5585717 -0.2151811 @ -0.000038743 -0.000019187 -0.000007194 0.000000179 -0.000010534 -0.000003000 -0.000034045 0.000002827 0.000012498 0.000000238 0.000038341 -0.000020819 -0.000016189 -0.000022614 0.000005457 -0.000002717 0.000003186 -0.000008576 0.000016850 -0.000020279 0.000024365 -0.000004789 -0.000009265 -0.000002077 0.000020371 0.000013417 0.000004145 0.000018576 0.000011193 0.000025695 -0.000003806 -0.000006621 -0.000004149 0.000010916 0.000012679 -0.000003884 0.000067672 0.000004682 -0.000019686 0.000028599 0.000009792 0.000006952 0.000003304 -0.000024614 0.000001311 -0.000005487 0.000009843 0.000026056 -0.000001643 -0.000006834 0.000001415 0.000002040 -0.000001811 -0.000001540 -0.000004745 -0.000006195 -0.000010368 -0.000005320 0.000004302 0.000011749 -0.000001851 -0.000004296 0.000000733 -0.000006957 -0.000005764 -0.000004151 0.000004095 0.000001285 -0.000006353 0.000002550 0.000004794 0.000003225 -0.000006769 -0.000010122 0.000000683 -0.000005135 -0.000012276 -0.000003526 -0.000001647 -0.000009085 0.000001921 0.000010379 0.000005751 0.000005774 0.000005370 0.000003649 0.000002659 0.000001771 0.000005381 0.000000911 -0.000014903 0.000015076 -0.000012247 -0.000017416 0.000011006 -0.000013418 -0.000020745 0.000012290 -0.000014558 182.11189999999993 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249516 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4779.inp" -scrdir="/scratch/" chk=000249516-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 000249516 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 16 16 16 14 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 1 15.9949146 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 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 1.0078250 0 0 0 2 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 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 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| 0.000359 0.000075 0.120356 0.030091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.354909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.2011496511 178 412 178 55 55 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 33 33 33 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 0 182.11189999999993 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.304094 0.000000 2.334954 5.838878 0.000000 3.049290 2.318830 4.378204 0.000000 3.424936 3.696130 4.560847 1.479436 0.000000 4.689526 4.560400 5.254238 2.534315 1.547902 0.000000 2.510825 2.730981 3.304207 1.478327 2.537845 3.329418 0.000000 5.531100 6.003985 5.933565 3.897817 2.568718 1.545428 4.676165 0.000000 1.495763 3.231895 2.765175 2.519626 3.479962 4.598499 1.536687 5.773310 0.000000 3.957182 1.274656 5.557236 1.392021 2.541389 3.466745 2.451874 4.832363 3.223018 0.000000 6.888777 7.060500 6.973362 5.104948 3.949955 2.571577 5.758431 1.543799 7.000195 5.962904 0.000000 5.044315 2.446988 6.790893 2.503252 2.948172 3.715038 3.854765 4.806301 4.597283 1.528575 5.902540 0.000000 1.400631 5.506207 1.252812 3.989053 4.068859 5.052576 3.236037 5.667930 2.460984 5.111084 6.905944 6.202661 0.000000 2.396665 6.635882 2.470033 5.000069 4.744187 5.757438 4.555266 6.030366 3.786467 6.097615 7.318740 6.954550 1.513601 0.000000 2.780775 4.365779 3.766599 2.103086 1.106443 2.183712 2.649051 2.787055 3.242505 3.337147 4.231426 3.889235 3.181328 3.707512 0.000000 3.949968 3.933544 5.412484 2.117944 1.104010 2.183662 3.419253 2.812525 4.154155 2.682478 4.248727 2.527019 4.731506 5.176867 1.769468 0.000000 4.657568 4.729602 4.767176 2.763191 2.182615 1.108632 3.054499 2.181744 4.415425 3.837889 2.804008 4.423656 4.829420 5.705683 2.547582 3.095688 0.000000 5.444640 4.365514 6.160271 2.796622 2.182189 1.108575 3.768402 2.185687 5.141899 3.310693 2.807023 3.305399 5.969950 6.748455 3.096318 2.529706 1.775329 0.000000 3.435813 2.427366 4.015484 2.108060 3.364221 3.903571 1.105451 5.368284 2.138414 2.583141 6.277980 4.067529 4.146380 5.547831 3.673467 4.203190 3.511043 4.097350 0.000000 2.755887 3.764117 2.796004 2.116437 2.596217 3.023152 1.103201 4.217728 2.176588 3.335980 5.180129 4.594203 2.994056 4.302253 2.474320 3.649581 2.469533 3.668990 1.794341 0.000000 5.866805 6.168182 6.604544 4.189562 2.794080 2.181309 5.213994 1.109462 6.206535 4.920925 2.181462 4.573446 6.152651 6.361560 3.099987 2.582647 3.096720 2.542781 5.941441 4.939537 0.000000 5.144629 6.426973 5.328112 4.164633 2.794335 2.179908 4.720237 1.109398 5.616968 5.286887 2.180221 5.434913 5.054137 5.245547 2.554134 3.140817 2.533764 3.098466 5.548484 4.123932 1.775600 0.000000 2.065948 2.727657 3.773193 2.738465 3.876218 5.134927 2.184396 6.359461 1.099258 2.962196 7.643407 4.266836 3.296505 4.428336 3.814166 4.322709 5.115177 5.525035 2.530737 3.092497 6.646783 6.307772 0.000000 2.126468 3.953398 2.466201 3.460033 4.412720 5.355663 2.176072 6.525769 1.104733 4.149691 7.644995 5.596566 2.586887 4.023072 4.105787 5.183568 4.976626 5.919565 2.437804 2.528729 7.073695 6.302738 1.816210 0.000000 6.903249 7.215833 6.645688 5.264937 4.275976 2.838165 5.647609 2.197793 6.922828 6.228957 1.106051 6.410518 6.775864 7.302900 4.463034 4.814025 2.618111 3.168031 6.087197 4.919393 3.107732 2.544876 7.672729 7.425622 0.000000 7.589423 8.052758 7.623015 6.035846 4.765393 3.534793 6.706338 2.202244 7.858380 6.910379 1.105217 6.751044 7.510827 7.734106 4.911580 4.936891 3.819539 3.823331 7.298015 6.095111 2.526456 2.526346 8.514496 8.510815 1.786578 0.000000 7.461354 6.984619 7.713197 5.284971 4.276748 2.838902 6.068422 2.198907 7.412334 5.919712 1.106196 5.694598 7.636309 8.148216 4.799655 4.469540 3.167551 2.622199 6.448459 5.624069 2.549319 3.107695 7.955931 8.094042 1.785415 1.786705 0.000000 5.862460 2.527920 7.646472 3.385208 4.018325 4.685861 4.581363 5.806757 5.257582 2.133767 6.795069 1.099922 7.088789 7.895072 4.960528 3.622512 5.327948 4.130058 4.578276 5.413779 5.556585 6.493971 4.768102 6.191440 7.291354 7.659885 6.465636 0.000000 5.567368 3.242120 7.086756 2.784308 2.807488 3.138172 4.195606 4.102150 5.186396 2.204832 5.042096 1.104332 6.572786 7.290206 3.864089 2.365593 3.952627 2.519219 4.429651 4.719732 3.827547 4.889688 5.049959 6.163985 5.620763 5.877121 4.720428 1.795566 0.000000 4.888767 3.108156 6.845746 2.898418 3.068205 4.092528 4.267492 4.950946 4.737384 2.185744 6.200934 1.106137 6.078654 6.616789 3.818317 2.340579 4.917445 3.886521 4.689632 4.993050 4.544233 5.451851 4.342068 5.808823 6.808923 6.931149 6.103494 1.788227 1.789186 0.000000 2.500571 6.438390 3.299782 4.746898 4.316750 5.437055 4.635432 5.603947 3.980788 5.764749 6.991115 6.411630 2.168241 1.101117 3.300694 4.536400 5.597053 6.394247 5.697038 4.502184 5.757815 4.861718 4.466181 4.483408 7.139999 7.357376 7.783861 7.373723 6.732044 5.940457 0.000000 2.877943 7.153626 3.004317 5.774555 5.678482 6.782680 5.250145 7.110240 4.215994 6.752066 8.418217 7.640728 2.148274 1.105471 4.691480 6.054303 6.729767 7.738196 6.168457 5.118523 7.400283 6.341134 4.707915 4.312411 8.401145 8.833268 9.233406 8.514144 8.087837 7.249148 1.782601 0.000000 3.302025 7.435463 2.668938 5.618668 5.182053 5.955890 5.139701 6.026038 4.577790 6.829377 7.175200 7.666873 2.151884 1.100565 4.091504 5.680727 5.814025 7.015998 6.123954 4.665396 6.441832 5.110403 5.347452 4.716250 7.077340 7.487085 8.098793 8.656753 7.876367 7.373544 1.811726 1.786477 0.000000 C10H19NO3 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 0 182.11189999999993 AuxInfo=1/0/N:11,12,14,8,6,5,7,9,10,13,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s7;s2s4;s8;s10;s1s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6140740 0.4313350 0.2890959 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6891 LenP2D= 22500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.64D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.650663209491 -671.763642910142 -0.112979700651 -671.816477174000 -0.052834263858 -671.380728910557 0.435748263443 -672.021617090697 -0.640888180140 -672.045728276815 -0.024111186118 -672.048257836447 -0.002529559632 -672.048567382394 -0.000309545948 -672.048595756070 -0.000028373676 -672.048599846568 -0.000004090497 -672.048567870070 0.000031976498 -672.048567987281 -0.000000117211 -672.048568008087 -0.000000020806 -672.048568041585 -0.000000033499 -672.048568053895 -0.000000012310 -672.048568054570 -0.000000000674 -672.048568054566 0.000000000003 -672.048568054571 -0.000000000004 -672.048568055 18 6.687798943086e+02 -3.443030296027e+03 1.165000684012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783544. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.77D-15 1.00D-09 XBig12= 1.72D+02 7.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.77D-15 1.00D-09 XBig12= 8.06D+01 2.22D+00. 99 vectors produced by pass 2 Test12= 6.77D-15 1.00D-09 XBig12= 1.05D-01 4.12D-02. 99 vectors produced by pass 3 Test12= 6.77D-15 1.00D-09 XBig12= 2.78D-05 4.38D-04. 49 vectors produced by pass 4 Test12= 6.77D-15 1.00D-09 XBig12= 1.68D-09 4.26D-06. 3 vectors produced by pass 5 Test12= 6.77D-15 1.00D-09 XBig12= 6.48D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.420 -3.911 141.263 -5.236 -1.627 107.801 171.175 -7.540 235.980 -16.476 0.638 195.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1698S Sat Feb 3 11:24:49 2018 -18.80797 -18.76445 -18.72285 -14.02935 -10.03471 -9.99324 -9.95382 -9.94069 -9.93674 -9.91349 -9.90376 -9.90352 -9.89963 -9.88980 -1.00928 -0.93845 -0.93193 -0.85111 -0.73060 -0.71371 -0.68578 -0.66835 -0.64925 -0.59430 -0.58650 -0.53209 -0.51828 -0.47357 -0.45963 -0.44307 -0.43522 -0.42955 -0.41720 -0.41243 -0.40644 -0.38472 -0.38413 -0.37995 -0.36729 -0.36631 -0.35497 -0.35161 -0.33734 -0.33192 -0.32905 -0.31974 -0.31467 -0.30224 -0.29998 -0.29719 -0.29105 -0.26282 -0.23190 -0.20143 -0.19346 -0.05091 -0.01796 0.04679 0.06435 0.07792 0.08175 0.08506 0.09368 0.10231 0.11107 0.12021 0.12480 0.12850 0.14047 0.14165 0.14439 0.15030 0.15596 0.15908 0.16347 0.16745 0.17084 0.17307 0.17891 0.18736 0.19139 0.19784 0.21096 0.21264 0.22233 0.22378 0.24410 0.25051 0.25575 0.25931 0.26445 0.26537 0.27267 0.28297 0.29456 0.29898 0.31499 0.32214 0.32422 0.33170 0.34477 0.34583 0.36280 0.37402 0.38605 0.39048 0.42318 0.42457 0.43658 0.45485 0.46633 0.47412 0.47921 0.49588 0.50955 0.51546 0.52570 0.53801 0.58227 0.62139 0.64772 0.67185 0.69139 0.71474 0.74039 0.77454 0.79941 0.83061 0.83551 0.84886 0.85157 0.86557 0.87887 0.89521 0.92013 0.92779 0.93930 0.96347 0.97210 1.01351 1.03160 1.04168 1.06499 1.06891 1.07830 1.08897 1.09100 1.10611 1.11873 1.12752 1.14300 1.16161 1.17299 1.19421 1.20759 1.22469 1.29591 1.30566 1.33549 1.44220 1.51605 1.63572 1.66829 1.73018 22.35618 22.40527 22.47627 22.49877 22.58008 22.60105 22.61727 22.62022 22.64214 22.66610 31.49833 41.49743 41.51828 41.56847 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 33 O O O N 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 H -0.253957 -0.297812 -0.248321 -0.095082 -0.390874 -0.333479 -0.406283 -0.332823 -0.301772 0.226753 -0.691183 -0.791852 0.291712 -0.749235 0.226209 0.227416 0.198592 0.199173 0.260129 0.245769 0.194004 0.195530 0.267124 0.235540 0.214715 0.218922 0.212797 0.266372 0.231330 0.237000 0.245872 0.253215 0.244499 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 N C C C C C C C C C C -0.253957 -0.297812 -0.248321 -0.095082 0.062751 0.064286 0.099614 0.056711 0.200893 0.226753 -0.044750 -0.057149 0.291712 -0.005649 0.00000 -6.72106355e-01 -1.24479981e+00 1.07142602e+00 1.23420327e+02 -3.91078506e+00 1.41262667e+02 -5.23575862e+00 -1.62677062e+00 1.07801306e+02 -28.2860 -8.5454 -8.0696 -0.0005 -0.0003 0.0007 12.7781 19.1377 27.6922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.9527 18.9551 27.6742 47.7495 51.3829 70.3652 82.4812 102.3151 110.7259 117.5971 164.0225 182.7619 235.1390 246.1015 277.2779 300.0802 345.1535 387.3634 400.8305 434.5223 442.9463 497.2531 572.0294 574.6557 602.0722 633.7094 721.9938 732.7121 755.9961 785.3852 861.8721 899.1358 906.9508 939.8795 958.2011 991.9650 998.6094 1012.7636 1031.7342 1042.1321 1049.8709 1072.5126 1084.3519 1112.1596 1156.8062 1194.1156 1200.6355 1222.5771 1248.4531 1264.5035 1279.5675 1286.6174 1301.6793 1340.7082 1354.9221 1356.4789 1367.2947 1375.2369 1383.4738 1390.0107 1410.6891 1440.1294 1446.6492 1451.8900 1453.8843 1454.8915 1468.0263 1472.5583 1476.0085 1478.0279 1484.8651 1491.6494 1587.5960 1645.5537 2963.0930 2973.8909 2975.8329 2988.9913 3002.3642 3004.9876 3006.1397 3016.1403 3031.9160 3035.3569 3067.3709 3073.0253 3075.3025 3076.8481 3085.6046 3098.8705 3128.9643 3134.3468 3138.6270 1.0223 3.7714 6.1593 2.6492 4.5583 1.8589 4.8428 4.3640 2.2657 3.4542 1.5934 1.7590 1.1023 3.9412 3.4745 2.5623 3.1491 2.4368 2.8940 2.8632 2.8968 2.6653 3.3578 3.1700 3.7765 4.0525 3.4271 1.0868 4.4143 1.1887 3.0617 1.7342 1.6880 1.5373 2.6078 1.7049 2.0850 3.5086 1.6841 1.6757 2.9362 2.4751 1.9106 2.3247 2.1092 2.5071 2.9665 1.5406 1.3126 1.2849 1.3068 1.0708 1.4473 1.3798 1.3330 1.4395 1.2929 1.2151 1.2419 1.2130 2.1599 1.2131 1.0953 1.0777 1.0591 1.0578 1.0923 1.0715 1.0667 1.0426 1.0933 1.1162 5.5480 8.9491 1.0590 1.0545 1.0410 1.0383 1.0825 1.0786 1.0381 1.0606 1.1016 1.0620 1.1020 1.1010 1.0995 1.0979 1.1029 1.0943 1.0983 1.1044 1.1025 0.0005 0.0008 0.0028 0.0036 0.0071 0.0054 0.0194 0.0269 0.0164 0.0281 0.0253 0.0346 0.0359 0.1406 0.1574 0.1359 0.2210 0.2154 0.2739 0.3185 0.3349 0.3883 0.6474 0.6168 0.8066 0.9588 1.0525 0.3438 1.4865 0.4320 1.3400 0.8260 0.8181 0.8001 1.4107 0.9884 1.2250 2.1203 1.0562 1.0723 1.9068 1.6774 1.3236 1.6942 1.6630 2.1063 2.5195 1.3567 1.2054 1.2105 1.2606 1.0444 1.4449 1.4613 1.4418 1.5606 1.4241 1.3540 1.4004 1.3809 2.5325 1.4824 1.3506 1.3385 1.3190 1.3192 1.3870 1.3690 1.3692 1.3419 1.4202 1.4633 8.2389 14.2776 5.4779 5.4947 5.4315 5.4653 5.7493 5.7387 5.5270 5.6848 5.9661 5.7648 6.1092 6.1256 6.1268 6.1238 6.1870 6.1914 6.3354 6.3925 6.3987 0.3872 0.1744 1.4131 0.9683 2.6058 0.5722 2.4278 2.4825 0.2627 8.7518 1.4481 0.7255 0.0804 1.2002 9.0020 7.2029 4.9738 1.8513 7.9834 3.2531 13.2716 3.9738 5.7817 4.9531 2.7563 19.2212 1.9883 9.6166 15.2337 0.1123 9.6775 8.3140 12.1632 4.5002 16.5072 6.6895 66.6454 33.5533 6.4082 16.6559 16.2021 0.5575 5.7638 10.1351 54.7436 67.5069 255.1342 14.1033 7.2105 2.0878 44.3181 1.2842 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