Gaussian 09 GINC-KIMIK2022 CBGUSER 000251142 EM64L-G09RevD.01 9-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31322.inp" -scrdir="/scratch/" chk=000251142.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 000251142 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 18 16 18 16 4 5 21 6 19 20 7 8 9 10 11 16 12 22 14 23 15 24 13 25 13 26 27 17 28 17 29 30 31 32 33 1.383 1.4526 1.2219 1.4839 1.3749 1.0356 1.5097 1.1165 1.1176 1.4314 1.4311 1.4016 1.4028 1.4132 1.4573 1.38 1.0848 1.398 1.0889 1.3972 1.0896 1.383 1.0956 1.4113 1.092 1.0853 1.3984 1.089 1.3989 1.0892 1.0887 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 5 3 3 3 6 6 19 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 17 10 10 17 1 1 2 14 14 15 1 1 1 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 5 21 21 6 19 20 19 20 20 7 8 8 9 10 10 11 16 16 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 17 28 28 17 29 29 2 7 7 15 30 30 31 32 33 32 33 33 116.0329 123.0816 116.6816 120.2316 109.5416 109.7529 109.9874 111.0507 110.0032 106.4633 120.0692 121.3793 118.5515 120.1779 119.9123 119.9095 119.1514 120.9849 119.8637 120.2978 119.9338 119.7684 119.9065 120.2894 119.8034 119.9415 120.0506 120.0066 121.4626 118.2083 120.3291 121.199 119.8095 118.9915 119.3377 120.8014 119.8609 120.1722 119.8337 119.9936 120.1359 119.8582 120.0056 119.6905 111.8337 128.4758 119.9326 120.0444 120.0227 109.5668 109.6103 102.4391 110.5668 112.1671 112.1729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 5 5 5 21 21 21 4 4 21 21 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 11 11 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 18 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 2 7 31 32 33 6 19 20 6 19 20 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 1 2 1 2 13 26 13 26 17 28 17 28 17 29 17 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 30 0.0876 -179.9599 61.0216 -60.4732 -179.739 -177.4477 60.3824 -56.4273 3.3831 -118.7868 124.4035 -179.9669 0.1428 -0.8261 179.2836 -107.7523 72.4519 13.6385 -166.1573 131.2369 -48.5589 -179.9548 -0.008 -0.0615 179.8853 179.9119 -0.1195 0.0201 179.9886 -179.2969 1.0087 0.4989 -179.1955 179.4617 -0.955 -0.3347 179.2486 0.0627 -179.949 -179.8847 0.1036 179.6768 -0.376 -0.3768 179.5705 0.0225 -179.9949 -179.9461 0.0365 -0.3004 179.953 179.3955 -0.3511 -0.0291 179.8077 -179.6126 0.2242 -0.0204 179.9894 179.9915 0.0013 -0.023 179.9673 179.9944 -0.0154 -0.0633 -179.8518 179.6829 -0.1056 0.2284 -179.983 -179.6081 0.1805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 9591 NPrTT= 49251 LenC2= 8478 LenP2D= 27494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.91D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00346 0.00766 0.01017 0.01320 0.01496 0.01674 0.01736 0.01869 0.01943 0.02003 0.02049 0.02073 0.02079 0.02091 0.02104 0.02106 0.02111 0.02113 0.02117 0.02130 0.02152 0.02219 0.02252 0.03349 0.05088 0.05804 0.06599 0.09787 0.10109 0.10625 0.13215 0.14339 0.15051 0.15919 0.15992 0.15999 0.16000 0.16002 0.16005 0.16013 0.16024 0.16027 0.16062 0.16250 0.21318 0.21815 0.21992 0.22057 0.22174 0.22651 0.22953 0.23445 0.24227 0.24546 0.25608 0.26725 0.27774 0.31598 0.31849 0.31993 0.32929 0.33926 0.34189 0.34284 0.34345 0.34594 0.34831 0.34883 0.34915 0.34945 0.34968 0.35254 0.35415 0.35487 0.36506 0.38366 0.39268 0.41575 0.41653 0.41777 0.41851 0.43594 0.43978 0.45674 0.45853 0.47045 0.47619 0.49483 0.49891 0.54836 0.66742 0.78758 RFO step: Lambda=-6.60267101D-09. 1 2 3 0.00217872 0.00000280 0.00000000 0.00000164 0.00000005 0.00000005 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.64443 2.79531 2.40677 2.77146 2.60640 1.95067 2.88083 2.10044 2.10133 2.74129 2.71054 2.67671 2.68093 2.68945 2.77780 2.65042 2.06633 2.67098 2.07328 2.66917 2.07138 2.65156 2.06637 2.68467 2.07200 2.06762 2.67113 2.07073 2.67297 2.07079 2.07056 2.08444 2.08472 2.07733 2.01436 2.16246 2.09507 2.02414 1.95089 1.93646 1.90357 1.90931 1.90444 1.85652 2.11114 2.11675 2.05529 2.09537 2.11267 2.07465 2.08881 2.09365 2.10072 2.11200 2.08826 2.08287 2.10726 2.08677 2.08914 2.10286 2.08871 2.09161 2.12125 2.05526 2.10667 2.11426 2.07829 2.09062 2.07472 2.10446 2.10400 2.09563 2.09166 2.09586 2.09947 2.08948 2.09423 2.10627 1.98185 2.19507 2.08645 2.09842 2.09831 1.92823 1.92716 1.82674 1.90155 1.94041 1.93926 0.00043 3.14113 1.03623 -1.06851 3.12641 -2.96892 1.17790 -0.86152 0.23431 -1.90205 2.34171 3.13451 -0.00742 -0.06644 3.07482 -2.40304 0.77262 -0.25123 2.92443 1.77325 -1.33427 -3.13584 0.00213 0.00608 -3.13914 3.13328 -0.01940 -0.00864 3.12187 -3.10227 0.04584 0.00599 -3.12909 3.10883 -0.03395 0.00091 3.14131 0.00023 3.14125 -3.13772 0.00330 -3.12834 0.01229 0.00960 -3.13295 0.00491 3.14108 -3.12563 0.01054 -0.00750 -3.14019 3.12757 -0.00512 -0.00634 3.13700 3.13645 -0.00340 -0.00417 -3.14149 3.13801 0.00069 0.00163 3.13896 -3.13450 0.00282 0.00202 -3.13543 3.13468 -0.00276 0.00485 -3.14089 -3.13849 -0.00104 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00015 0.00017 0.00017 0.00017 0.00015 -0.00047 -0.00039 -0.00042 -0.00084 -0.00076 -0.00079 0.00012 0.00013 0.00048 0.00049 0.00319 0.00302 0.00306 0.00288 0.00319 0.00301 -0.00007 -0.00002 -0.00008 -0.00003 0.00007 0.00011 0.00008 0.00012 -0.00024 -0.00026 -0.00007 -0.00009 0.00021 0.00015 0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00023 -0.00021 -0.00018 -0.00016 -0.00002 0.00001 -0.00006 -0.00003 0.00007 0.00001 0.00009 0.00002 0.00002 0.00002 0.00007 0.00007 0.00003 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00006 -0.00004 -0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 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 -0.00001 0.00001 0.00002 0.00000 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-0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00010 0.00000 -0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00009 -0.00013 -0.00012 0.00003 0.00008 0.00010 0.00005 0.00003 -0.00003 0.00001 0.00020 -0.00021 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00055 0.00055 0.00051 -0.00059 -0.00051 -0.00052 -0.00124 -0.00116 -0.00117 0.00011 -0.00004 0.00073 0.00058 0.00332 0.00320 0.00314 0.00301 0.00329 0.00317 -0.00014 -0.00010 0.00000 0.00005 0.00015 0.00019 0.00000 0.00004 -0.00017 -0.00023 -0.00005 -0.00011 0.00015 0.00013 0.00002 0.00000 -0.00002 0.00003 -0.00006 -0.00002 -0.00024 -0.00025 -0.00020 -0.00020 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00009 0.00006 0.00004 0.00001 0.00006 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00003 -0.00002 0.00005 0.00001 -0.00006 -0.00002 -0.00003 0.00001 2.64440 2.79531 2.40677 2.77156 2.60640 1.95065 2.88078 2.10041 2.10133 2.74128 2.71057 2.67668 2.68097 2.68945 2.77782 2.65042 2.06633 2.67101 2.07328 2.66917 2.07139 2.65156 2.06638 2.68469 2.07200 2.06762 2.67112 2.07074 2.67301 2.07079 2.07056 2.08446 2.08472 2.07733 2.01435 2.16245 2.09502 2.02423 1.95076 1.93634 1.90361 1.90939 1.90454 1.85657 2.11117 2.11672 2.05530 2.09557 2.11246 2.07467 2.08880 2.09365 2.10072 2.11200 2.08824 2.08289 2.10724 2.08675 2.08918 2.10287 2.08870 2.09161 2.12126 2.05526 2.10667 2.11425 2.07831 2.09061 2.07473 2.10447 2.10398 2.09563 2.09168 2.09584 2.09944 2.08950 2.09424 2.10631 1.98181 2.19506 2.08648 2.09839 2.09831 1.92820 1.92718 1.82674 1.90155 1.94039 1.93928 0.00045 3.14114 1.03678 -1.06796 3.12692 -2.96951 1.17739 -0.86205 0.23307 -1.90321 2.34053 3.13461 -0.00747 -0.06571 3.07539 -2.39972 0.77581 -0.24810 2.92744 1.77654 -1.33110 -3.13598 0.00203 0.00608 -3.13909 3.13342 -0.01921 -0.00864 3.12191 -3.10244 0.04561 0.00594 -3.12919 3.10898 -0.03383 0.00093 3.14131 0.00022 3.14128 -3.13778 0.00328 -3.12859 0.01205 0.00940 -3.13315 0.00492 3.14110 -3.12567 0.01052 -0.00747 -3.14018 3.12766 -0.00506 -0.00630 3.13700 3.13651 -0.00337 -0.00414 -3.14144 3.13799 0.00069 0.00161 3.13891 -3.13454 0.00276 0.00205 -3.13545 3.13474 -0.00276 0.00479 -3.14090 -3.13852 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.008765 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.997561e-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 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 18 16 18 16 4 5 21 6 19 20 7 8 9 10 11 16 12 22 14 23 15 24 13 25 13 26 27 17 28 17 29 30 31 32 33 1.3994 1.4792 1.2736 1.4666 1.3792 1.0323 1.5245 1.1115 1.112 1.4506 1.4344 1.4165 1.4187 1.4232 1.4699 1.4025 1.0935 1.4134 1.0971 1.4125 1.0961 1.4031 1.0935 1.4207 1.0965 1.0941 1.4135 1.0958 1.4145 1.0958 1.0957 1.103 1.1032 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 5 3 3 3 6 6 19 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 17 10 10 17 1 1 2 14 14 15 1 1 1 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 5 21 21 6 19 20 19 20 20 7 8 8 9 10 10 11 16 16 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 17 28 28 17 29 29 2 7 7 15 30 30 31 32 33 32 33 33 115.4142 123.8996 120.0389 115.9745 111.7777 110.9508 109.0668 109.3955 109.1165 106.371 120.9595 121.2809 117.7596 120.0558 121.0472 118.8689 119.6799 119.9572 120.3626 121.0089 119.6486 119.3395 120.737 119.5631 119.6988 120.4852 119.6745 119.8403 121.5387 117.7579 120.7034 121.1382 119.0772 119.7839 118.8728 120.5766 120.5501 120.0709 119.8435 120.0837 120.291 119.7182 119.9908 120.6801 113.5514 125.7684 119.5451 120.2304 120.2241 110.4795 110.4181 104.6644 108.9508 111.1771 111.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 5 5 5 21 21 21 4 4 21 21 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 11 11 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 16 16 18 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 2 7 31 32 33 6 19 20 6 19 20 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 1 2 1 2 13 26 13 26 17 28 17 28 17 29 17 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 0.0248 179.9733 59.3717 -61.2212 179.1299 -170.1067 67.4888 -49.3617 13.425 -108.9796 134.1699 179.594 -0.4252 -3.8067 176.1741 -137.6842 44.2678 -14.3946 167.5574 101.5998 -76.4482 -179.6703 0.1221 0.3483 -179.8593 179.5236 -1.1116 -0.495 178.8698 -177.7469 2.6263 0.3434 -179.2834 178.1231 -1.9454 0.0524 179.9839 0.0134 179.9806 -179.7781 0.1891 -179.2409 0.7044 0.55 -179.5046 0.2811 179.9706 -179.0856 0.6039 -0.4297 -179.9195 179.1966 -0.2932 -0.3633 179.7366 179.7053 -0.1947 -0.239 -179.9942 179.7948 0.0396 0.0936 179.8489 -179.5937 0.1616 0.1156 -179.6468 179.6042 -0.1583 0.2779 -179.9596 -179.8223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253880 0.000000 4.238927 2.722375 0.000000 5.722675 4.081913 1.483870 0.000000 3.693376 2.966808 1.374865 2.513813 0.000000 6.374261 4.365329 2.445328 1.509679 3.758935 0.000000 2.352798 2.415085 2.431282 3.818665 1.431371 4.860289 0.000000 4.809272 4.389229 2.446870 2.930047 1.431063 4.409366 2.460652 0.000000 7.163136 5.108058 3.435736 2.524105 4.710925 1.401635 5.767506 5.321574 0.000000 6.585275 4.508042 3.119073 2.521712 4.403622 1.402775 5.334595 5.169034 2.427582 0.000000 2.676019 3.646321 3.710081 4.966738 2.452927 6.153793 1.413245 2.803857 7.057361 6.654314 0.000000 4.938981 5.129675 3.698427 4.310017 2.438257 5.784634 2.812173 1.380032 6.678163 6.498253 2.411815 0.000000 4.057862 4.842882 4.208026 5.175718 2.833198 6.549044 2.439283 2.431864 7.455308 7.158097 1.382968 1.411278 0.000000 8.047371 5.867581 4.621190 3.807953 5.956910 2.423446 6.908574 6.663831 1.398038 2.798168 8.254058 8.026392 8.750193 0.000000 7.536173 5.351951 4.390067 3.806104 5.716159 2.424164 6.550412 6.542127 2.799067 1.397232 7.911161 7.876739 8.497552 2.421702 0.000000 1.383031 1.221919 2.871091 4.352332 2.514013 5.001484 1.457296 3.807025 5.825070 5.274614 2.484350 4.269293 3.762187 6.758298 6.288709 0.000000 8.217743 5.977156 5.010631 4.309355 6.383267 2.799714 7.250860 7.187979 2.423866 2.423189 8.634116 8.553919 9.214520 1.398379 1.398912 6.964765 0.000000 1.452626 2.637094 5.175770 6.623029 4.912554 7.002348 3.692113 6.144187 7.691327 7.057351 4.127393 6.373760 5.507981 8.373896 7.794057 2.405487 8.423050 0.000000 6.193740 4.712980 2.137388 1.116547 2.838245 2.176405 4.180212 2.918958 2.634365 3.440665 5.185309 4.232425 5.221280 4.024500 4.591525 4.866872 4.824591 7.164840 0.000000 6.201479 4.732419 2.141145 1.117567 2.817289 2.163874 4.169022 2.868185 3.315199 2.758057 5.162407 4.180926 5.182309 4.489564 4.096778 4.874376 4.802858 7.183085 1.789664 0.000000 3.870825 1.952691 1.035645 2.157438 2.096817 2.504691 2.636069 3.384810 3.393622 2.932728 4.039384 4.532166 4.808713 4.368993 4.020364 2.502680 4.629089 4.561639 2.882465 2.913881 0.000000 5.796774 5.091053 2.698415 2.582531 2.184970 4.082972 3.447550 1.084815 4.937970 4.930372 3.888572 2.137263 3.411505 6.297041 6.290824 4.692215 6.874976 7.078286 2.388035 2.321021 3.729751 0.000000 7.304713 5.411751 3.624956 2.734240 4.729124 2.165575 5.808686 5.192746 1.088860 3.416555 7.005113 6.488254 7.306081 2.157160 3.887880 5.995399 3.408672 7.917621 2.388297 3.608726 3.732163 4.771678 0.000000 6.260481 4.359564 3.069470 2.725929 4.164557 2.164703 5.015074 4.905924 3.415503 1.089637 6.260025 6.149664 6.751960 3.887782 2.159247 5.004709 3.410350 6.784803 3.793275 2.641056 2.953642 4.752535 4.318205 0.000000 2.269997 3.894724 4.585941 5.931125 3.437544 7.019124 2.158987 3.899395 7.898665 7.438296 1.095566 3.411617 2.154772 9.031123 8.630191 2.673438 9.361540 3.626379 6.188533 6.171345 4.735647 4.984131 7.868021 7.020813 0.000000 5.994607 6.209513 4.586489 4.950934 3.429437 6.457749 3.904061 2.143636 7.310587 7.211135 3.394613 1.091975 2.162863 8.682412 8.598402 5.361069 9.254834 7.437797 4.740518 4.680341 5.491772 2.461485 7.055703 6.866086 4.305971 0.000000 4.680202 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AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323592 0.000000 4.285237 2.680894 0.000000 5.751073 4.011776 1.466595 0.000000 3.745803 2.947273 1.379249 2.511896 0.000000 6.438255 4.342380 2.476667 1.524468 3.788915 0.000000 2.400591 2.443642 2.462756 3.836893 1.450626 4.918836 0.000000 4.868500 4.375315 2.452377 2.942022 1.434358 4.433545 2.469806 0.000000 7.631858 5.486232 3.680289 2.548198 4.951633 1.416451 6.124091 5.447111 0.000000 6.259486 4.091586 2.966967 2.562719 4.257485 1.418689 5.125130 5.126681 2.441192 0.000000 2.749055 3.704152 3.749669 4.996680 2.484817 6.216746 1.423195 2.823599 7.400334 6.473048 0.000000 5.022228 5.158197 3.731329 4.344484 2.469268 5.830795 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10.961047 0.000000 7.475190 5.322990 5.005025 4.736006 6.242025 3.447499 6.868845 7.208967 3.915022 2.174962 8.221663 8.487177 8.952518 3.437828 1.095813 6.384991 2.179706 7.491141 5.585285 5.060731 4.543101 7.112517 5.012089 2.501115 8.810192 9.269130 10.008577 4.346475 0.000000 9.263178 6.959229 6.185602 5.465260 7.551409 3.941341 8.417179 8.349128 3.443147 3.444904 9.808628 9.733694 10.409626 2.181297 2.182110 8.062076 1.095692 9.317552 5.926240 5.904061 5.858085 8.007326 4.346683 4.347775 10.506762 10.403079 11.499174 2.514437 2.513785 0.000000 2.132254 2.663218 5.227183 6.585726 5.157899 6.887702 4.092753 6.458596 7.884445 6.580287 4.730233 6.848839 6.112767 8.530408 7.333357 2.722899 8.282733 1.103040 7.038005 7.297876 4.445508 7.324590 8.345025 6.016470 4.354845 7.929983 6.772426 9.404059 7.396582 9.002240 0.000000 2.131596 2.687325 5.234512 6.589904 5.164630 6.829076 4.100124 6.464183 8.004520 6.236803 4.733145 6.850952 6.112973 8.590992 6.965637 2.735447 8.127357 1.103185 7.281473 7.101667 4.478722 7.334572 8.623747 5.446946 4.357183 7.932137 6.770782 9.571120 6.831639 8.821677 1.795572 0.000000 2.054213 3.764122 6.176223 7.620918 5.781217 8.099546 4.454681 6.921479 9.241558 7.724767 4.622283 7.000185 5.984094 9.962432 8.566431 3.313159 9.657925 1.099276 8.144700 8.143497 5.554033 7.913020 9.711534 6.974777 3.900796 8.038669 6.413365 10.901328 8.537181 10.402737 1.816913 1.816319 0.000000 0.6648479 0.2237660 0.1736283 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= 206 206 206 206 206 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 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= 9591 NPrTT= 49251 LenC2= 8436 LenP2D= 27330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.484197350537 -784.522210347111 -0.038012996573 -784.690793055312 -0.168582708201 -784.040152891773 0.650640163539 -784.711991128277 -0.671838236504 -784.776354657541 -0.064363529264 -784.777616998869 -0.001262341328 -784.777716685446 -0.000099686578 -784.777741685017 -0.000024999571 -784.777744612552 -0.000002927535 -784.777802222317 -0.000057609765 -784.777802464375 -0.000000242058 -784.777802412482 0.000000051893 -784.777802537644 -0.000000125163 -784.777802545141 -0.000000007497 -784.777802545688 -0.000000000547 -784.777802545755 -0.000000000067 -784.777802545761 -0.000000000006 -784.777802546 18 7.815981313996e+02 -4.247890071510e+03 1.472033368229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65073458e-01 9.41147625e-02 6.78441758e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017609899 0.006596235 -0.000018879 0.066053824 -0.024360938 0.000069064 0.016637997 0.003379379 -0.000448180 -0.011284385 0.002905497 0.000296695 0.007048870 -0.003158331 -0.000365145 -0.009105954 0.009626148 0.002827377 -0.003775490 0.004051334 0.000281919 0.013707358 -0.006322305 0.000014495 -0.000658823 0.001834694 0.004587041 -0.003110343 -0.000263698 -0.005586143 -0.007031654 -0.013641328 -0.000668552 -0.012392701 0.009485969 0.000088533 -0.006453071 0.010476538 0.000302368 0.006664157 -0.001645297 0.009021751 0.002425264 -0.004918156 -0.009572858 -0.047020373 0.022026273 0.000195699 0.009137946 -0.005176029 -0.000198517 -0.005170503 -0.000582551 -0.000103340 0.001584801 -0.002322591 -0.002934896 -0.000768077 -0.002807646 0.002509317 -0.008024566 0.004887002 0.000133412 0.004624732 0.003460208 0.000357458 -0.002211350 0.002652598 0.003686464 -0.002798073 0.001254631 -0.003441419 0.002021028 0.000770094 0.000064319 0.000328021 0.003277883 0.000152727 -0.006067278 0.001404513 -0.000069921 0.002819554 -0.000568997 0.003647521 0.001493540 -0.001806482 -0.003858691 0.004210563 -0.002354309 -0.000249843 0.002865405 -0.005672034 0.002972107 0.002988722 -0.005366476 -0.003372285 -0.001129241 -0.007121829 -0.000319600 0.066053824 0.010292171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.786802577975 -784.787043698628 -0.000241120653 -784.787042925553 0.000000773074 -784.787044303317 -0.000001377764 -784.787027355427 0.000016947890 -784.787027455565 -0.000000100138 -784.787027590907 -0.000000135342 -784.787027692174 -0.000000101267 -784.787027725914 -0.000000033740 -784.787027727075 -0.000000001161 -784.787027727145 -0.000000000070 -784.787027727173 -0.000000000028 -784.787027727 12 7.808308417030e+02 -4.225687646832e+03 1.461377920075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800971 -18.755017 -14.009389 -10.022883 -9.956726 -9.946818 -9.941390 -9.921043 -9.916222 -9.910672 -9.909644 -9.908924 -9.908824 -9.908351 -9.906642 -9.906102 -9.901725 -9.896198 -1.000998 -0.921805 -0.859957 -0.782140 -0.766511 -0.706869 -0.698642 -0.676888 -0.661821 -0.649727 -0.617280 -0.575317 -0.551562 -0.541459 -0.527179 -0.513689 -0.476753 -0.467982 -0.453055 -0.435640 -0.420578 -0.417367 -0.414815 -0.408048 -0.406523 -0.389431 -0.381455 -0.373554 -0.371379 -0.368080 -0.359294 -0.356505 -0.328274 -0.325568 -0.318003 -0.308762 -0.304883 -0.301953 -0.295523 -0.266396 -0.251283 -0.228757 -0.227903 -0.226741 -0.222925 -0.173856 -0.076374 -0.042127 -0.040367 -0.020211 0.010804 0.046702 0.084921 0.088313 0.091571 0.099389 0.107796 0.118685 0.119846 0.129326 0.132719 0.138292 0.141815 0.151410 0.160123 0.160277 0.165978 0.168815 0.176795 0.177488 0.193678 0.200322 0.212705 0.215142 0.221850 0.228746 0.232808 0.241513 0.253503 0.260364 0.262550 0.270454 0.274412 0.280488 0.292053 0.294735 0.300771 0.311512 0.313895 0.314821 0.327775 0.337094 0.339584 0.344115 0.351821 0.357373 0.367402 0.372063 0.373973 0.380464 0.382943 0.388890 0.395324 0.403943 0.407995 0.414045 0.416694 0.425494 0.429798 0.431394 0.437618 0.445445 0.463970 0.466043 0.474966 0.475717 0.494067 0.511498 0.514557 0.538998 0.544037 0.585744 0.592888 0.600837 0.611827 0.624219 0.632207 0.647765 0.651352 0.675072 0.681972 0.716061 0.719094 0.726893 0.736674 0.759103 0.795449 0.828580 0.843293 0.847209 0.876149 0.903549 0.911003 0.913688 0.928593 0.936248 0.939844 0.971523 0.978755 0.999526 1.021751 1.031779 1.039705 1.049115 1.062131 1.081994 1.086322 1.116524 1.141490 1.161950 1.164484 1.177936 1.213650 1.236182 1.274798 1.298163 1.319621 1.338085 1.365302 1.484627 1.492311 1.542573 1.690292 1.747305 22.270862 22.336098 22.504116 22.512255 22.528082 22.552031 22.580530 22.609253 22.619711 22.657852 22.674887 22.681228 22.704234 22.773922 22.781011 31.555858 41.517927 41.563922 29.116097 29.117260 22.044968 15.956482 15.956084 15.958551 15.957681 15.955264 15.953348 15.955817 15.955788 15.954683 15.956197 15.956317 15.954710 15.954567 15.954579 15.955675 2.470755 2.773655 1.858333 1.493367 1.552959 1.586107 1.629840 1.603434 1.701231 1.657304 1.594469 1.571208 1.439084 1.521134 1.523302 1.573025 1.431954 1.132340 1.504076 1.380185 1.221290 1.293144 1.882008 1.246732 1.345395 1.322160 1.306870 1.278207 1.519094 1.442586 1.260564 1.445560 1.298635 1.287528 1.130237 1.557722 1.464107 1.393356 1.974603 1.305489 2.225440 1.180879 1.343640 2.142390 1.405462 1.530490 1.813730 1.384372 1.408166 1.555330 1.848907 2.020033 1.276314 1.597154 1.233179 1.317490 1.271131 1.718860 1.468843 1.235569 1.225569 1.280132 1.250523 1.441015 1.524350 1.366042 1.523397 1.436368 1.109351 1.287190 1.723798 1.937567 1.249452 1.352230 1.157443 1.190049 1.591146 1.185473 1.157239 1.425295 1.748155 1.501478 1.349726 1.369977 1.461223 1.246959 1.595316 1.524034 1.844036 1.673162 1.695362 1.580974 1.380600 1.530138 1.958675 1.856773 1.738354 1.766750 1.441815 1.858365 1.749874 1.722022 1.798668 1.665263 1.726742 2.026905 2.153890 1.902419 2.031200 1.887675 1.994304 1.911503 2.297590 1.777882 2.211256 1.789111 2.010112 2.206572 2.166434 2.219995 1.698747 2.336116 2.243884 2.126274 2.089344 3.394096 3.197546 2.010082 1.960633 2.207863 2.307368 2.783783 2.714566 2.700506 2.471625 2.475682 2.615391 2.669474 2.775859 2.583563 2.742594 2.821175 2.884893 2.872026 2.906560 2.800015 2.853988 2.938489 2.893412 2.938498 2.940350 2.983244 2.841753 2.530163 2.897728 2.640303 2.651628 2.684204 2.816407 2.712396 2.705758 2.841752 2.958955 2.737815 2.883207 2.775400 2.719958 2.912305 2.833289 2.893329 2.989230 3.878643 5.091065 5.421774 57.411214 57.408324 57.406023 57.390746 57.410417 57.406223 57.401774 57.403424 57.405229 57.387233 57.395827 57.395057 57.397513 57.381142 57.381025 80.071124 105.848237 105.840283 7.808308417030D+02 PT3847.900S Fri Feb 9 14:57:31 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.289322 -0.282347 -0.442006 -0.501461 0.307843 0.424014 0.045634 -0.359612 -0.432520 -0.381032 -0.305467 -0.225685 -0.266261 -0.225810 -0.227138 0.199052 -0.238327 -0.500716 0.222673 0.219319 0.382974 0.252653 0.241744 0.251309 0.272028 0.225558 0.232819 0.231358 0.231746 0.233948 0.237397 0.237032 0.228603 0.00000 -9.94682 -9.94139 -9.92104 -9.91622 -9.91067 -9.90964 -9.90892 -9.90882 -9.90835 -9.90664 -9.90610 -9.90172 -9.89620 -1.00100 -0.92181 -0.85996 -0.78214 -0.76651 -0.70687 -0.69864 -0.67689 -0.66182 -0.64973 -0.61728 -0.57532 -0.55156 -0.54146 -0.52718 -0.51369 -0.47675 -0.46798 -0.45305 -0.43564 -0.42058 -0.41737 -0.41481 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0.01169 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85931 0.94953 0.89445 1.15831 0.99508 1.26548 0.36301 0.19844 0.47291 1.13249 0.85922 0.96602 0.87651 1.07564 1.25621 1.05371 0.26463 0.42342 0.41575 1.15908 0.83116 0.81447 0.75210 0.93954 1.00852 1.17558 0.09449 0.20179 0.46249 1.17426 0.81420 0.72769 0.69602 0.82001 0.88139 0.95458 0.06983 0.13318 0.22490 1.17441 0.81392 0.76629 0.34405 0.85580 0.93600 0.77036 -0.07219 -0.09124 0.17841 1.17440 0.81397 0.75370 0.41359 0.88807 0.82729 0.86689 -0.11355 0.02956 -0.09435 1.17423 0.81394 0.74183 0.47302 0.91544 0.86756 0.85916 -0.10803 -0.05638 0.25752 1.17430 0.81414 0.74679 0.52164 0.93164 0.89797 0.81111 0.07662 0.09997 0.28130 1.17439 0.81406 0.75193 0.55494 0.90224 0.83677 0.87242 0.08588 0.23064 0.21595 1.17438 0.81403 0.75082 0.56176 0.91939 0.82989 0.86455 0.16294 0.14418 0.17262 1.17441 0.81399 0.75602 0.56291 0.92540 0.94437 0.73172 0.11309 0.06217 0.22599 1.17445 0.81408 0.75774 0.53950 0.91801 0.94072 0.73319 -0.01766 0.13119 0.23383 1.17435 0.81420 0.74820 0.52584 0.92725 0.90722 0.79073 0.13368 -0.01659 0.25855 1.17442 0.81414 0.75584 0.52073 0.91192 0.82336 0.86708 0.11091 0.11914 0.12474 1.17442 0.81414 0.75635 0.52005 0.89721 0.83370 0.87086 -0.01248 0.20421 0.16415 1.17461 0.81382 0.80028 0.25241 0.80069 0.90534 0.74301 0.07600 0.05079 0.17759 1.17442 0.81417 0.75580 0.53055 0.91724 0.82916 0.85521 0.13007 0.16349 0.07060 1.17437 0.81431 0.75166 0.66928 0.97829 0.67253 0.97698 0.19500 0.06201 0.20473 0.51349 0.25798 0.51047 0.26248 0.46937 0.14610 0.51817 0.23816 0.51634 0.25139 0.51433 0.22971 0.51274 0.21862 0.51634 0.26035 0.51565 0.25507 0.51606 0.25694 0.51590 0.25638 0.51578 0.25447 0.50989 0.24893 0.51016 0.25055 0.51334 0.25630 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.288885 -0.323600 -0.439209 -0.496058 0.324195 0.440438 0.061697 -0.355485 -0.439217 -0.394576 -0.310082 -0.225047 -0.263436 -0.222283 -0.222606 0.205455 -0.240710 -0.499154 0.228531 0.227052 0.384532 0.243671 0.232272 0.255958 0.268642 0.223313 0.229277 0.227002 0.227722 0.229752 0.241183 0.239295 0.230362 0.00000 2.21178247e-01 1.03628915e-01 1.91323616e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5622 0.2634 0.0049 0.6208 -94.1258 -92.4053 -105.9124 3.2863 2.6917 5.7928 3.3554 5.0759 -8.4312 3.2863 2.6917 5.7928 21.6771 -15.5933 -15.5906 -42.6254 -25.2950 3.7273 16.6897 -6.4053 -8.0279 12.3806 -5436.9679 -1675.6831 -315.8984 -142.7233 19.1423 77.9283 -98.6372 -78.9006 -120.9520 -1171.3669 -1058.8001 -373.1438 28.5408 -25.9968 15.6077 0 -784.7870277 7.781E-9 8.634E-6 2.4946427,3.7737785,-6.2684212,2.4432734,2.0011773,4.3068199 C01[X(C15H15N1O2)] 0.2211782 0.1036289 0.0019132 @ 0.000017759 0.000018637 0.000014119 0.000016142 0.000001221 0.000000548 -0.000017171 -0.000007039 0.000023751 0.000016755 0.000003086 -0.000013897 0.000000572 -0.000010470 -0.000012363 0.000001772 0.000015114 0.000022626 0.000001912 0.000002825 0.000002422 -0.000004444 0.000007552 -0.000000529 -0.000008182 0.000004244 -0.000002105 -0.000004786 -0.000001325 -0.000010049 -0.000001541 -0.000002888 -0.000002270 0.000004125 0.000002289 -0.000001784 -0.000008526 -0.000011754 -0.000002916 0.000002036 0.000003767 -0.000002735 -0.000002413 0.000003256 -0.000008675 -0.000026514 -0.000036540 -0.000004831 0.000004552 0.000005446 0.000005947 0.000004756 -0.000005228 -0.000004015 -0.000007932 -0.000001063 -0.000004269 -0.000002146 -0.000000351 -0.000002466 0.000004455 0.000009880 -0.000006510 -0.000002123 -0.000002520 -0.000003371 -0.000002132 0.000008687 -0.000002135 0.000002326 0.000000074 -0.000002853 -0.000000716 -0.000006508 0.000000988 -0.000007939 -0.000002349 -0.000004894 -0.000003943 -0.000003554 -0.000000861 0.000002301 0.000008270 0.000000423 0.000002054 0.000001429 0.000001275 0.000003601 0.000006897 0.000001990 0.000003604 -0.000002846 0.000009785 0.000007284 -0.000003742 0.000004746 0.000004504 -0.000004498 0.000004910 226.16599999999988 AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000251142 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32174.inp" -scrdir="/scratch/" chk=000251142-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 000251142 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000174 0.000043 0.098174 0.030163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.333066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.6918705568 210 492 210 64 64 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323592 0.000000 4.285237 2.680894 0.000000 5.751073 4.011776 1.466595 0.000000 3.745803 2.947274 1.379250 2.511896 0.000000 6.438255 4.342380 2.476667 1.524469 3.788916 0.000000 2.400591 2.443642 2.462757 3.836893 1.450626 4.918836 0.000000 4.868500 4.375315 2.452377 2.942022 1.434358 4.433545 2.469806 0.000000 7.631859 5.486232 3.680289 2.548199 4.951633 1.416452 6.124092 5.447111 0.000000 6.259486 4.091586 2.966967 2.562719 4.257485 1.418689 5.125130 5.126681 2.441192 0.000000 2.749056 3.704152 3.749669 4.996679 2.484817 6.216746 1.423195 2.823598 7.400334 6.473048 0.000000 5.022228 5.158197 3.731329 4.344484 2.469268 5.830796 2.833749 1.402539 6.843631 6.458505 2.431501 0.000000 4.151411 4.904196 4.255387 5.217385 2.876149 6.613116 2.466455 2.458884 7.723805 7.054833 1.403143 1.420667 0.000000 8.525744 6.263076 4.853342 3.852818 6.189605 2.459791 7.262421 6.789544 1.413421 2.823945 8.597481 8.191456 9.018276 0.000000 7.315977 5.078255 4.332932 3.860100 5.645826 2.457826 6.437453 6.533178 2.819224 1.412466 7.809206 7.870525 8.449287 2.443466 0.000000 1.399372 1.273606 2.895603 4.358859 2.528765 5.056924 1.469949 3.821522 6.258122 4.970946 2.510209 4.303653 3.805690 7.198896 6.106461 0.000000 8.388942 6.091305 5.120183 4.369603 6.484496 2.845651 7.400674 7.257855 2.449059 2.451785 8.780569 8.645264 9.342459 1.413500 1.414475 7.136654 0.000000 1.479216 2.694815 5.202951 6.624027 4.960340 7.031751 3.751541 6.205564 8.163350 6.649231 4.228189 6.473795 5.630251 8.865296 7.486465 2.433725 8.563309 0.000000 6.251418 4.628046 2.133565 1.111503 2.900405 2.164453 4.248769 3.037671 2.624475 3.457931 5.288413 4.378299 5.359976 4.033773 4.617654 4.890175 4.851881 7.176046 0.000000 6.215703 4.684639 2.110183 1.111976 2.757405 2.161204 4.141939 2.782820 3.142421 2.974685 5.128945 4.114703 5.137046 4.377607 4.258531 4.868383 4.831625 7.191480 1.780073 0.000000 3.838234 1.850807 1.032251 2.175343 2.053041 2.615081 2.597869 3.357123 3.806352 2.749989 4.011233 4.520620 4.798217 4.779330 3.982983 2.458243 4.854605 4.515703 2.854366 2.952672 0.000000 5.860388 5.069140 2.701178 2.596660 2.191973 4.096393 3.466627 1.093457 4.943036 4.978232 3.916792 2.160014 3.442340 6.314632 6.341318 4.713558 6.916448 7.137650 2.515283 2.225894 3.720158 0.000000 8.021536 6.003102 3.976785 2.746153 5.096290 2.177960 6.346181 5.380567 1.097134 3.436447 7.527160 6.731218 7.709118 2.176703 3.916302 6.645888 3.440854 8.660103 2.362802 3.317989 4.270605 4.758963 0.000000 5.523911 3.512585 2.720749 2.770517 3.824445 2.180345 4.508834 4.788806 3.435921 1.096125 5.815678 6.017358 6.471148 3.920061 2.176537 4.303425 3.443001 5.932945 3.822650 3.026931 2.440082 4.823192 4.344107 0.000000 2.340278 3.965773 4.619530 5.953370 3.462697 7.077736 2.161195 3.916885 8.279167 7.211600 1.093479 3.432208 2.175161 9.417542 8.489302 2.692329 9.514400 3.741699 6.276626 6.139161 4.698882 5.010143 8.454272 6.490032 0.000000 6.088975 6.236147 4.609319 4.974939 3.455119 6.484609 3.930186 2.159641 7.394884 7.208202 3.426140 1.096454 2.183578 8.768390 8.610421 5.400099 9.311721 7.550125 4.884604 4.595650 5.478564 2.471204 7.175495 6.829194 4.343181 0.000000 4.779273 5.854307 5.349510 6.285310 3.970274 7.696867 3.457796 3.448536 8.794812 8.133465 2.174366 2.189888 1.094137 10.100566 9.527342 4.683516 10.432060 6.229247 6.385921 6.152777 5.876477 4.341298 8.744937 7.522834 2.518046 2.521467 0.000000 9.482788 7.225208 5.790844 4.724242 7.098273 3.449153 8.200663 7.617213 2.177147 3.919709 9.516383 9.009627 9.888898 1.095784 3.438576 8.160033 2.179801 9.806815 4.711197 5.237849 5.747079 7.068996 2.502290 5.015831 10.350875 9.527555 10.961047 0.000000 7.475190 5.322990 5.005025 4.736007 6.242025 3.447498 6.868845 7.208967 3.915022 2.174963 8.221663 8.487177 8.952518 3.437828 1.095813 6.384991 2.179705 7.491141 5.585285 5.060731 4.543101 7.112517 5.012089 2.501115 8.810192 9.269130 10.008577 4.346474 0.000000 9.263179 6.959229 6.185602 5.465260 7.551409 3.941341 8.417180 8.349128 3.443147 3.444905 9.808628 9.733694 10.409626 2.181297 2.182109 8.062076 1.095692 9.317552 5.926241 5.904062 5.858085 8.007326 4.346683 4.347775 10.506762 10.403079 11.499174 2.514436 2.513784 0.000000 2.132254 2.663219 5.227183 6.585726 5.157900 6.887703 4.092753 6.458596 7.884445 6.580287 4.730234 6.848839 6.112767 8.530409 7.333358 2.722899 8.282733 1.103040 7.038005 7.297877 4.445508 7.324591 8.345026 6.016470 4.354845 7.929983 6.772427 9.404059 7.396583 9.002241 0.000000 2.131596 2.687325 5.234513 6.589905 5.164631 6.829076 4.100124 6.464183 8.004521 6.236803 4.733145 6.850953 6.112973 8.590993 6.965638 2.735448 8.127357 1.103186 7.281474 7.101668 4.478722 7.334572 8.623748 5.446946 4.357183 7.932138 6.770783 9.571120 6.831640 8.821678 1.795572 0.000000 2.054213 3.764122 6.176223 7.620918 5.781217 8.099546 4.454680 6.921479 9.241558 7.724767 4.622284 7.000185 5.984093 9.962432 8.566431 3.313159 9.657924 1.099276 8.144700 8.143497 5.554033 7.913020 9.711534 6.974776 3.900796 8.038669 6.413366 10.901328 8.537181 10.402737 1.816913 1.816318 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,14,15,13,12,9,10,11,8,4,6,7,5,16,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s1;s4;s4;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6648479 0.2237660 0.1736283 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= 9591 NPrTT= 49251 LenC2= 8435 LenP2D= 27329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.504323568564 -784.596836375351 -0.092512806787 -784.662033192566 -0.065196817215 -784.123155019904 0.538878172662 -784.739913592889 -0.616758572985 -784.777443814828 -0.037530221939 -784.786362561027 -0.008918746199 -784.786868987431 -0.000506426403 -784.786892480849 -0.000023493418 -784.786901422353 -0.000008941504 -784.787031471076 -0.000130048723 -784.787031359959 0.000000111116 -784.787031701668 -0.000000341709 -784.787031769883 -0.000000068214 -784.787031794251 -0.000000024368 -784.787031794925 -0.000000000674 -784.787031795057 -0.000000000131 -784.787031795077 -0.000000000021 -784.787031795 18 7.808308196796e+02 -4.225687845027e+03 1.461378122996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 5.08D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.77D+02 3.04D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 6.17D-01 8.56D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.43D-04 2.03D-03. 71 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.97D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.85D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 8.64D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.563 13.578 199.765 -13.979 10.957 98.778 442.063 33.169 390.901 -38.882 31.858 173.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2138.700S Fri Feb 9 15:06:42 2018 -18.80096 -18.75501 -14.00939 -10.02287 -9.95672 -9.94682 -9.94139 -9.92105 -9.91622 -9.91067 -9.90964 -9.90892 -9.90883 -9.90836 -9.90665 -9.90610 -9.90172 -9.89619 -1.00099 -0.92180 -0.85996 -0.78214 -0.76651 -0.70687 -0.69864 -0.67689 -0.66182 -0.64973 -0.61728 -0.57531 -0.55156 -0.54146 -0.52718 -0.51369 -0.47675 -0.46799 -0.45305 -0.43564 -0.42057 -0.41736 -0.41481 -0.40805 -0.40652 -0.38943 -0.38145 -0.37355 -0.37138 -0.36808 -0.35929 -0.35650 -0.32827 -0.32557 -0.31800 -0.30876 -0.30488 -0.30195 -0.29552 -0.26639 -0.25128 -0.22876 -0.22790 -0.22674 -0.22293 -0.17385 -0.07637 -0.04213 -0.04036 -0.02021 0.01081 0.04671 0.08493 0.08832 0.09157 0.09940 0.10780 0.11869 0.11985 0.12933 0.13272 0.13830 0.14182 0.15141 0.16013 0.16029 0.16598 0.16883 0.17679 0.17750 0.19368 0.20033 0.21272 0.21517 0.22187 0.22879 0.23281 0.24152 0.25352 0.26038 0.26254 0.27047 0.27441 0.28049 0.29204 0.29476 0.30078 0.31156 0.31389 0.31483 0.32778 0.33710 0.33960 0.34411 0.35182 0.35737 0.36741 0.37206 0.37396 0.38047 0.38296 0.38887 0.39533 0.40393 0.40799 0.41405 0.41669 0.42549 0.42979 0.43139 0.43763 0.44544 0.46397 0.46605 0.47498 0.47573 0.49409 0.51150 0.51457 0.53899 0.54404 0.58574 0.59287 0.60082 0.61180 0.62421 0.63220 0.64777 0.65134 0.67506 0.68195 0.71605 0.71909 0.72690 0.73666 0.75909 0.79546 0.82859 0.84330 0.84721 0.87617 0.90355 0.91100 0.91369 0.92860 0.93624 0.93985 0.97152 0.97875 0.99953 1.02177 1.03180 1.03972 1.04912 1.06211 1.08200 1.08633 1.11653 1.14150 1.16197 1.16449 1.17795 1.21364 1.23618 1.27481 1.29818 1.31962 1.33808 1.36531 1.48463 1.49231 1.54257 1.69032 1.74733 22.27087 22.33609 22.50413 22.51227 22.52808 22.55203 22.58053 22.60925 22.61971 22.65785 22.67489 22.68123 22.70424 22.77392 22.78102 31.55586 41.51794 41.56393 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.288919 -0.323703 -0.439329 -0.495964 0.324202 0.440437 0.061708 -0.355488 -0.439149 -0.394716 -0.310078 -0.225070 -0.263446 -0.222294 -0.222569 0.205635 -0.240727 -0.499182 0.228538 0.227066 0.384567 0.243667 0.232268 0.255974 0.268666 0.223322 0.229286 0.226994 0.227717 0.229754 0.241170 0.239289 0.230371 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 16 17 18 O O N C C C C C C C C C C C C C C C -0.288919 -0.323703 -0.054762 -0.040359 0.324202 0.440437 0.061708 -0.111821 -0.206881 -0.138742 -0.041412 -0.001748 -0.034160 0.004701 0.005148 0.205635 -0.010973 0.211648 0.00000 2.25105612e-01 -9.26521947e-02 2.05156151e-02 2.43563237e+02 1.35783522e+01 1.99765178e+02 -1.39786587e+01 1.09567486e+01 9.87779100e+01 -6.7748 -0.0006 -0.0005 -0.0001 4.3970 6.3324 19.7575 30.3780 48.0829 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 19.7477 30.3405 48.0716 70.6555 100.4871 118.8776 133.8181 147.4895 170.1459 185.4806 225.8493 263.0760 280.6564 334.1424 359.3506 403.5241 421.5343 438.4827 477.8402 523.8477 536.2084 544.1433 615.3414 624.4105 657.7236 677.2929 701.6080 728.7938 747.3171 757.2644 761.8176 774.3154 808.1989 848.6234 854.4252 855.4239 914.3336 923.9716 962.0692 978.9473 982.7782 989.4205 993.5134 1000.6968 1027.3586 1042.8245 1047.5771 1078.7565 1099.8134 1113.0609 1145.6289 1148.0449 1173.1361 1175.2707 1188.5744 1211.8783 1227.6549 1238.6690 1273.7639 1314.2322 1334.1260 1351.8766 1384.3609 1391.9949 1424.6794 1434.7781 1442.7819 1449.7853 1451.3566 1465.1742 1480.1946 1489.9886 1516.6154 1570.9655 1590.0975 1595.8020 1617.5409 1633.2122 2926.4598 2963.0872 3002.1451 3102.6689 3117.6373 3125.7807 3128.2076 3137.4287 3144.5022 3148.5207 3153.7146 3164.7471 3166.3589 3178.9903 3351.2292 3.7847 4.5811 5.0428 4.5093 1.4952 2.6131 2.8370 3.9769 4.1149 4.7847 4.3932 3.9248 3.9944 4.4257 5.7376 2.8120 4.7383 3.5709 3.8946 3.0839 4.0906 6.4879 6.3228 5.8359 6.2731 4.4652 1.8876 1.3105 1.5889 1.7113 5.2810 2.0917 4.7901 1.5174 3.2077 1.3638 1.3592 7.5711 1.3647 1.3886 1.3376 3.9696 1.7168 1.5509 2.2034 2.6384 4.0126 2.1260 2.6246 1.2603 1.6931 1.5215 1.0530 1.0770 1.1128 1.7863 1.3470 2.0631 2.0644 1.3972 1.5967 1.8388 7.3142 3.0614 1.5348 1.8461 2.1775 2.6713 1.0513 1.0538 1.4836 1.5480 3.1235 7.1699 2.8605 5.8139 6.1189 6.4799 1.0573 1.1023 1.0295 1.1043 1.0871 1.0863 1.0867 1.0915 1.1046 1.0962 1.0895 1.1016 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