Gaussian 09 GINC-KIMIK2064 CBGUSER 000075737 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28921.inp" -scrdir="/scratch/" chk=000075737.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000075737 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 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 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 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 7 13 7 5 19 20 5 6 14 15 7 16 8 9 10 17 11 18 12 21 12 22 23 24 25 26 1.3668 1.4309 1.2245 1.4641 1.0198 1.0188 1.5347 1.5106 1.0985 1.0995 1.5193 1.0963 1.3854 1.3855 1.3949 1.0863 1.3949 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 19 5 5 5 6 6 14 3 3 3 4 4 7 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 20 20 6 14 15 14 15 15 4 7 16 7 16 16 8 9 9 2 5 5 10 17 17 11 18 18 12 21 21 12 22 22 11 23 23 24 25 26 25 26 26 115.5838 109.5136 109.832 105.7299 113.1028 110.6099 110.7968 108.1096 109.7939 104.0072 109.5805 106.8874 109.0284 111.0653 112.1571 107.9575 119.3102 119.3216 121.3681 125.6165 109.3498 125.0172 119.318 121.21 119.4718 119.3082 121.3553 119.3354 119.9974 119.9998 120.0028 120.0065 120.0003 119.9932 120.0018 119.9953 120.0029 108.1189 110.254 110.2391 108.7238 108.7125 110.7246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 19 19 19 20 20 20 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 3 3 4 4 16 16 4 4 9 9 4 4 8 8 6 6 17 17 6 6 18 18 8 8 21 21 9 9 22 22 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 2 5 24 25 26 4 7 16 4 7 16 3 7 16 3 7 16 3 7 16 8 9 8 9 8 9 1 2 1 2 1 2 10 17 10 17 11 18 11 18 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -0.0101 -178.5904 179.9869 61.2521 -61.3005 178.9267 -60.631 55.8263 63.2326 -176.3251 -59.8678 -79.6586 162.4752 41.5723 158.9101 41.0439 -79.859 44.1102 -73.756 165.3411 -89.9729 90.0066 32.8574 -147.1631 145.7092 -34.3113 175.3146 -3.2761 -65.1969 116.2123 58.1486 -120.4421 179.9907 0.1483 0.0117 -179.8308 -179.9867 0.3912 -0.0076 -179.6298 -0.011 -179.966 179.8342 -0.1207 0.0029 -179.9163 179.6328 -0.2864 0.0065 179.9963 179.9615 -0.0487 -0.0024 -179.9923 179.9168 -0.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5056 LenP2D= 17288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.02D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00414 0.00508 0.00514 0.01283 0.01606 0.01806 0.02151 0.02153 0.02157 0.02158 0.02160 0.02183 0.02218 0.02234 0.02283 0.03983 0.04362 0.05034 0.05144 0.05769 0.06851 0.08825 0.10158 0.10758 0.12681 0.15366 0.15821 0.15889 0.15998 0.16000 0.16000 0.16005 0.16039 0.16112 0.16409 0.16908 0.18750 0.21182 0.22001 0.22018 0.23224 0.23447 0.24929 0.25063 0.26820 0.27683 0.31720 0.31915 0.33250 0.33816 0.33907 0.34343 0.34376 0.34488 0.35216 0.35261 0.35267 0.35269 0.35389 0.36409 0.40978 0.42350 0.42943 0.44025 0.44622 0.45021 0.46472 0.46659 0.47920 0.49229 0.87524 RFO step: Lambda=-7.52803541D-08. 1 2 0.00133613 0.00000088 0.00000050 0.00000030 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 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 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 2.63098 2.80442 2.36866 2.75780 1.93083 1.92430 2.97239 2.86997 2.08720 2.08761 2.89410 2.11064 2.68354 2.68344 2.67065 2.07430 2.67136 2.07058 2.67318 2.07145 2.67306 2.07154 2.07102 2.07622 2.08424 2.08382 2.01830 2.01237 2.03157 2.03347 1.94213 1.88903 1.87012 1.93216 1.93268 1.89573 1.95891 1.88872 1.97795 1.93734 1.85624 1.84174 2.10467 2.11070 2.06737 2.14765 1.94483 2.19050 2.11053 2.08295 2.08965 2.10806 2.07486 2.10026 2.09613 2.09287 2.09417 2.09834 2.09131 2.09353 2.08595 2.09818 2.09904 1.82769 1.92282 1.92341 1.94163 1.94211 1.90534 0.00049 -3.12072 -3.13129 1.06251 -1.04102 -2.40666 -0.26285 1.77332 1.40169 -2.73769 -0.70151 -1.10357 3.06349 1.06867 3.05287 0.93675 -1.05807 1.01148 -1.10465 -3.09947 -1.59174 1.51727 0.50976 -2.66442 2.61342 -0.56076 -3.08282 0.07976 -0.92595 2.23663 1.07793 -2.04267 3.10977 -0.04313 -0.00003 3.13025 -3.10974 0.02895 -0.00005 3.13864 -0.00041 3.13472 -3.13065 0.00448 0.00057 -3.13641 -3.13808 0.00813 0.00093 3.13664 -3.13420 0.00151 -0.00101 -3.13671 3.13597 0.00026 0.00009 0.00002 -0.00012 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00009 -0.00019 -0.00003 0.00001 0.00001 0.00023 -0.00001 0.00001 -0.00003 -0.00005 -0.00006 -0.00001 -0.00006 0.00003 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00020 0.00008 0.00019 -0.00012 -0.00007 0.00007 -0.00005 0.00014 0.00009 -0.00019 -0.00011 0.00001 -0.00014 0.00008 -0.00004 0.00022 -0.00006 0.00000 0.00005 -0.00006 0.00007 0.00000 -0.00002 0.00007 -0.00005 -0.00003 0.00009 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00009 -0.00009 0.00015 0.00018 0.00025 0.00000 0.00011 -0.00011 0.00027 0.00030 0.00050 0.00010 0.00014 0.00034 0.00015 0.00015 -0.00013 -0.00002 -0.00002 -0.00030 0.00019 0.00019 -0.00009 0.00074 0.00064 0.00088 0.00077 0.00080 0.00069 -0.00032 -0.00026 -0.00040 -0.00034 -0.00029 -0.00022 0.00006 -0.00001 0.00017 0.00010 -0.00009 -0.00027 -0.00020 -0.00038 0.00000 -0.00004 0.00007 0.00003 0.00007 0.00008 0.00025 0.00026 -0.00013 -0.00005 -0.00009 -0.00002 0.00010 0.00002 0.00009 0.00001 0.00016 0.00001 -0.00006 0.00007 -0.00002 -0.00004 -0.00006 0.00001 0.00004 0.00002 0.00001 -0.00007 0.00001 -0.00005 0.00000 -0.00001 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00014 0.00010 0.00011 0.00000 -0.00002 0.00010 -0.00002 -0.00004 0.00004 -0.00004 0.00011 0.00019 -0.00016 -0.00018 -0.00002 0.00005 -0.00002 -0.00001 0.00004 0.00009 -0.00023 0.00015 -0.00002 0.00004 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00010 -0.00003 0.00006 -0.00008 -0.00008 0.00003 -0.00006 -0.00025 -0.00007 -0.00001 -0.00007 0.00072 0.00070 0.00079 0.00043 0.00041 0.00049 -0.00087 -0.00106 -0.00102 -0.00087 -0.00106 -0.00101 -0.00086 -0.00105 -0.00100 0.00100 0.00122 0.00107 0.00130 0.00102 0.00124 -0.00082 -0.00102 -0.00067 -0.00087 -0.00076 -0.00095 0.00003 0.00015 -0.00019 -0.00007 -0.00004 0.00002 0.00018 0.00023 0.00006 0.00017 -0.00007 0.00004 -0.00004 -0.00001 -0.00009 -0.00006 0.00009 -0.00007 -0.00002 -0.00018 -0.00010 0.00006 -0.00013 0.00003 0.00040 0.00009 -0.00024 0.00004 -0.00001 -0.00003 0.00017 -0.00001 0.00005 0.00000 -0.00003 -0.00013 0.00001 -0.00011 0.00003 -0.00002 0.00011 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00007 0.00018 0.00030 -0.00012 -0.00010 0.00017 -0.00008 0.00010 0.00013 -0.00023 0.00000 0.00020 -0.00030 -0.00010 -0.00006 0.00027 -0.00008 0.00000 0.00009 0.00002 -0.00017 0.00014 -0.00005 0.00011 -0.00006 -0.00004 0.00016 -0.00013 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00008 0.00000 0.00007 -0.00017 -0.00017 0.00018 0.00013 0.00000 -0.00006 0.00010 -0.00018 0.00099 0.00101 0.00129 0.00053 0.00055 0.00083 -0.00072 -0.00091 -0.00114 -0.00089 -0.00108 -0.00132 -0.00067 -0.00085 -0.00109 0.00174 0.00186 0.00196 0.00207 0.00182 0.00193 -0.00115 -0.00128 -0.00107 -0.00120 -0.00105 -0.00117 0.00009 0.00014 -0.00003 0.00003 -0.00013 -0.00025 -0.00002 -0.00014 0.00006 0.00013 0.00000 0.00007 0.00004 0.00007 0.00016 0.00020 -0.00004 -0.00012 -0.00011 -0.00020 -0.00001 0.00008 -0.00004 0.00004 2.63137 2.80451 2.36842 2.75783 1.93082 1.92426 2.97256 2.86996 2.08725 2.08761 2.89406 2.11051 2.68355 2.68333 2.67067 2.07428 2.67146 2.07056 2.67323 2.07145 2.67303 2.07154 2.07102 2.07628 2.08421 2.08380 2.01823 2.01255 2.03186 2.03335 1.94203 1.88920 1.87004 1.93226 1.93281 1.89549 1.95891 1.88892 1.97764 1.93725 1.85617 1.84201 2.10459 2.11070 2.06745 2.14767 1.94467 2.19065 2.11048 2.08306 2.08959 2.10802 2.07502 2.10014 2.09611 2.09291 2.09415 2.09832 2.09135 2.09351 2.08598 2.09818 2.09902 1.82777 1.92282 1.92348 1.94146 1.94194 1.90552 0.00062 -3.12072 -3.13135 1.06260 -1.04120 -2.40568 -0.26185 1.77461 1.40222 -2.73714 -0.70068 -1.10429 3.06258 1.06753 3.05198 0.93566 -1.05939 1.01081 -1.10550 -3.10056 -1.59000 1.51913 0.51171 -2.66234 2.61523 -0.55883 -3.08397 0.07849 -0.92702 2.23543 1.07689 -2.04385 3.10986 -0.04299 -0.00006 3.13028 -3.10987 0.02870 -0.00007 3.13850 -0.00035 3.13485 -3.13065 0.00455 0.00061 -3.13634 -3.13791 0.00832 0.00089 3.13651 -3.13431 0.00131 -0.00102 -3.13664 3.13592 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.005239 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.643262e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 7 13 7 5 19 20 5 6 14 15 7 16 8 9 10 17 11 18 12 21 12 22 23 24 25 26 1.3923 1.484 1.2534 1.4594 1.0218 1.0183 1.5729 1.5187 1.1045 1.1047 1.5315 1.1169 1.4201 1.42 1.4132 1.0977 1.4136 1.0957 1.4146 1.0962 1.4145 1.0962 1.0959 1.0987 1.1029 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 19 5 5 5 6 6 14 3 3 3 4 4 7 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 20 20 6 14 15 14 15 15 4 7 16 7 16 16 8 9 9 2 5 5 10 17 17 11 18 18 12 21 21 12 22 22 11 23 23 24 25 26 25 26 26 115.6399 115.3001 116.4002 116.5092 111.2757 108.2336 107.1497 110.7048 110.7346 108.6171 112.2373 108.2157 113.328 111.0016 106.3545 105.524 120.5888 120.9343 118.4514 123.0513 111.4306 125.5066 120.9245 119.3441 119.7282 120.7829 118.8807 120.3362 120.0992 119.9126 119.9872 120.2258 119.8234 119.9503 119.5163 120.2168 120.266 104.7188 110.1693 110.2034 111.2473 111.2749 109.1677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 19 19 19 20 20 20 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 3 3 4 4 16 16 4 4 9 9 4 4 8 8 6 6 17 17 6 6 18 18 8 8 21 21 9 9 22 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 2 5 24 25 26 4 7 16 4 7 16 3 7 16 3 7 16 3 7 16 8 9 8 9 8 9 1 2 1 2 1 2 10 17 10 17 11 18 11 18 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 0.0282 -178.8039 -179.4095 60.8772 -59.646 -137.8917 -15.0604 101.6039 80.3108 -156.858 -40.1936 -63.2299 175.525 61.2303 174.9166 53.6716 -60.6232 57.9533 -63.2917 -177.5865 -91.2 86.9333 29.2069 -152.6598 149.7378 -32.129 -176.6324 4.5701 -53.0529 128.1496 61.761 -117.0365 178.1769 -2.4713 -0.002 179.3499 -178.175 1.6587 -0.0027 179.831 -0.0235 179.6062 -179.3729 0.2568 0.0328 -179.703 -179.7985 0.4657 0.0532 179.716 -179.5762 0.0866 -0.0578 -179.7205 179.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305773 0.000000 3.602006 2.677834 0.000000 2.921256 3.466663 2.450489 0.000000 2.356313 2.437720 1.464094 1.534694 0.000000 4.158066 4.835427 3.162247 1.510630 2.540995 0.000000 1.366758 1.224475 2.396675 2.517850 1.519267 3.852956 0.000000 4.470566 5.666168 4.244273 2.500101 3.352667 1.385431 4.535962 0.000000 5.323900 5.545264 3.385351 2.500281 3.353147 1.385472 4.758334 2.416042 0.000000 5.832312 6.967349 5.258163 3.781992 4.579608 2.399562 5.862958 1.394941 2.789859 0.000000 6.509374 6.869271 4.592822 3.781983 4.579819 2.399423 6.036513 2.789641 1.394879 2.415906 0.000000 6.723668 7.488884 5.402547 4.281278 5.083221 2.770648 6.504261 2.415915 2.416071 1.394754 1.394868 0.000000 1.430869 2.713833 4.761131 4.249188 3.689110 5.549683 2.367368 5.827081 6.706351 7.187963 7.917380 8.125911 0.000000 2.519653 3.687075 3.379981 1.098454 2.179151 2.126071 2.637524 2.613966 3.327495 3.979729 4.480679 4.739144 3.735317 0.000000 3.498623 3.534782 2.599815 1.099480 2.182283 2.148430 2.890976 3.339819 2.650653 4.499627 4.014665 4.767359 4.655001 1.732081 0.000000 2.582232 3.115503 2.095764 2.196907 1.096346 2.703141 2.130075 3.119984 3.604710 4.239049 4.607348 4.869837 3.931814 2.678049 3.094459 0.000000 3.942607 5.526216 4.592120 2.715710 3.422437 2.158486 4.322252 1.086269 3.403949 2.148688 3.875874 3.396714 5.201966 2.436474 3.674258 3.082599 0.000000 5.521782 5.308471 3.074318 2.718448 3.429253 2.159855 4.734487 3.404698 1.086056 3.875849 2.146994 3.395710 6.838125 3.674463 2.478476 3.919883 4.308572 0.000000 3.825745 2.610088 1.019769 3.342431 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AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326589 0.000000 3.663332 2.741851 0.000000 2.885904 3.608193 2.518182 0.000000 2.417012 2.479197 1.459364 1.572923 0.000000 4.278613 4.908387 3.044332 1.518721 2.552294 0.000000 1.392253 1.253442 2.423326 2.558560 1.531490 3.902021 0.000000 4.823291 5.846119 4.103090 2.553053 3.409648 1.420070 4.719302 0.000000 5.390871 5.539139 3.252551 2.557380 3.374924 1.420017 4.754336 2.440173 0.000000 6.218849 7.108904 5.061316 3.856040 4.634298 2.465074 6.036283 1.413245 2.823093 0.000000 6.669107 6.858033 4.398334 3.858157 4.608214 2.463627 6.063430 2.820234 1.413621 2.444087 0.000000 7.025952 7.552703 5.188224 4.370788 5.131966 2.852449 6.614902 2.450198 2.452024 1.414588 1.414520 0.000000 1.484033 2.733170 4.857916 4.288683 3.790102 5.729737 2.434917 6.275917 6.800822 7.677519 8.112751 8.500615 0.000000 2.484589 3.912519 3.442824 1.104498 2.186588 2.170840 2.730494 2.698823 3.428124 4.094058 4.607739 4.877980 3.829391 0.000000 3.233781 3.588123 2.726350 1.104717 2.172380 2.171382 2.791472 3.416651 2.718120 4.602719 4.109404 4.883150 4.439751 1.794260 0.000000 2.643741 3.121380 2.160586 2.170465 1.116902 2.763641 2.123335 3.154008 3.768438 4.325353 4.792030 5.026948 4.029019 2.476359 3.069454 0.000000 4.399921 5.793328 4.498051 2.753655 3.498936 2.179276 4.582435 1.097671 3.435692 2.177306 3.917861 3.442698 5.784549 2.482964 3.736327 3.040387 0.000000 5.436698 5.215709 3.000027 2.751621 3.424275 2.172555 4.633457 3.430721 1.095704 3.918784 2.182549 3.446359 6.748015 3.750334 2.510220 4.086273 4.337502 0.000000 3.830054 2.274648 1.021751 3.342913 2.109074 4.045206 2.452291 5.102396 4.206513 6.073226 5.341011 6.179169 4.784135 4.174570 3.393682 2.784594 5.427483 3.807419 0.000000 4.482824 3.703521 1.018294 2.965084 2.118534 2.978303 3.332365 3.892855 2.951184 4.610482 3.846484 4.594699 5.750948 3.935496 3.313135 2.449075 4.435068 2.846920 1.734844 0.000000 6.830619 7.906989 5.979876 4.729945 5.447690 3.454841 6.788065 2.178046 3.919232 1.096162 3.438905 2.180057 8.252820 4.791759 5.550270 4.974769 2.504203 5.014917 6.974312 5.517716 0.000000 7.548627 7.502605 4.960023 4.733415 5.408146 3.453302 6.831050 3.916430 2.177465 3.438718 1.096212 2.179640 8.963112 5.560263 4.813317 5.684435 5.014045 2.512226 5.811442 4.353001 4.346735 0.000000 8.101372 8.605313 6.168242 5.466712 6.188306 3.948378 7.685126 3.444215 3.445957 2.182335 2.182800 1.095936 9.578400 5.953922 5.959645 6.032562 4.348400 4.353628 7.135743 5.492388 2.514015 2.514173 0.000000 2.058643 3.797610 5.694149 4.725513 4.474249 6.097144 3.311833 6.460000 7.281975 7.854950 8.544665 8.800404 1.098690 4.031600 4.949904 4.575592 5.822565 7.339520 5.740990 6.533922 8.324066 9.455927 9.861539 0.000000 2.132492 2.726736 5.057385 4.957495 4.138135 6.340348 2.732644 6.851359 7.381699 8.217075 8.664793 9.038472 1.102932 4.614174 5.189363 4.239111 6.354104 7.323427 4.824318 5.914823 8.765024 9.501094 10.098620 1.817103 0.000000 2.132755 2.710249 5.029349 4.530497 4.146192 6.039840 2.724183 6.774696 6.966853 8.180135 8.340088 8.879734 1.102712 4.186947 4.407354 4.636729 6.406642 6.754092 4.858732 6.000810 8.847625 9.109779 9.972951 1.817220 1.797521 0.000000 1.9978028 0.3604980 0.3232650 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5035 LenP2D= 17157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.13D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.999951725515 -592.983814353244 0.016137372271 -593.169683458162 -0.185869104917 -593.188204151742 -0.018520693580 -593.271397303940 -0.083193152198 -593.273813552645 -0.002416248704 -593.274017017936 -0.000203465291 -593.274058416245 -0.000041398309 -593.274060925771 -0.000002509526 -593.274117146026 -0.000056220254 -593.274117219704 -0.000000073679 -593.274117276838 -0.000000057133 -593.274117300552 -0.000000023714 -593.274117312076 -0.000000011524 -593.274117312456 -0.000000000381 -593.274117312494 -0.000000000038 -593.274117312498 -0.000000000004 -593.274117312 17 5.912307123640e+02 -2.916740985323e+03 9.660859082335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51798493e-01 -9.15643926e-01 -5.29989276e-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 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 0.014399521 -0.015178003 -0.001795046 -0.031720438 0.018383766 0.003453951 0.005129872 0.010858448 -0.005544049 0.003949592 -0.013392351 0.010250326 -0.005131517 0.011948569 0.005499370 -0.034460506 0.005563075 0.010109735 0.031111681 -0.002356428 -0.006042603 0.006212937 -0.014926338 -0.007346993 0.011869734 0.013872436 0.000786802 0.003831180 -0.011555965 -0.005092290 0.008624989 0.010293398 0.000606420 0.013490466 -0.000690428 -0.003438466 -0.020101041 -0.012020027 0.004205375 -0.004185760 -0.005387244 -0.003876043 -0.003973419 0.008614845 -0.002406511 0.003593529 -0.017012653 -0.003446380 -0.005703549 -0.003986563 0.000672409 -0.004568227 0.004661860 0.003607394 -0.012089744 0.007422973 -0.001892494 0.013166347 0.002934336 0.003753561 0.002813704 -0.005922099 -0.002220314 0.004536268 0.005151063 0.000684638 0.006564624 -0.000647944 -0.001503586 0.004264726 -0.004925217 -0.000571010 -0.006254604 0.004123144 -0.002195161 -0.005370365 0.004173348 0.003740965 0.034460506 0.010031319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.292275373774 -593.292283523146 -0.000008149372 -593.292281619818 0.000001903329 -593.292283777611 -0.000002157794 -593.292283831913 -0.000000054302 -593.292283836828 -0.000000004915 -593.292283836983 -0.000000000155 -593.292283836996 -0.000000000013 -593.292283836997 -0.000000000001 -593.292283837 9 5.903434113631e+02 -2.894034160663e+03 9.553928699165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 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 -18.814902 -18.768249 -13.967905 -10.032445 -9.956372 -9.950960 -9.910792 -9.903738 -9.902912 -9.902553 -9.901494 -9.898206 -9.897884 -1.015994 -0.937856 -0.808161 -0.771555 -0.704606 -0.680257 -0.669481 -0.637068 -0.583697 -0.541377 -0.519917 -0.505995 -0.476195 -0.454622 -0.440930 -0.426859 -0.411863 -0.407122 -0.401499 -0.391406 -0.374769 -0.368534 -0.364400 -0.349565 -0.339957 -0.325196 -0.310714 -0.306804 -0.295636 -0.290060 -0.264924 -0.237101 -0.222579 -0.215420 -0.174279 -0.053355 -0.034394 -0.031970 0.034567 0.077616 0.086927 0.094985 0.106591 0.111291 0.127646 0.132458 0.138897 0.142364 0.157025 0.158783 0.163343 0.167094 0.177461 0.182064 0.188650 0.192263 0.205567 0.225339 0.231797 0.243145 0.246084 0.253959 0.270116 0.281174 0.286573 0.293015 0.311279 0.316122 0.332100 0.338678 0.345803 0.360577 0.363536 0.372348 0.377043 0.379513 0.401230 0.406699 0.413390 0.421667 0.432167 0.438520 0.447983 0.467646 0.473525 0.495284 0.507577 0.520457 0.532402 0.568243 0.579268 0.613717 0.624059 0.638992 0.645995 0.663884 0.669771 0.705163 0.726468 0.753030 0.773437 0.797974 0.817448 0.824039 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13240 0.85928 0.95190 0.89171 1.06598 1.10695 1.24301 0.26962 0.29334 0.45321 1.13254 0.85916 0.97610 0.85657 1.19270 1.14922 1.03437 0.33096 0.32724 0.38522 1.15916 0.83136 0.81706 0.76496 0.98787 0.92855 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0.51299 0.25277 0.50977 0.24742 0.50969 0.24571 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 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 -0.267412 -0.244080 -0.648094 -0.554800 -0.152105 0.472766 0.214298 -0.414516 -0.397310 -0.228178 -0.233394 -0.242588 -0.499143 0.232040 0.220987 0.244240 0.233367 0.257370 0.316551 0.294378 0.223014 0.224321 0.226643 0.234234 0.242807 0.244604 0.00000 -1.27828553e-01 -6.64227516e-01 -2.44491904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3249 -1.6883 -0.6214 1.8281 -68.8031 -74.3393 -76.8782 10.2472 -4.0812 0.2594 4.5371 -0.9991 -3.5380 10.2472 -4.0812 0.2594 -8.0872 0.2761 5.4173 8.7616 -38.7526 3.9159 -11.9300 5.2497 -3.6429 9.6738 -3185.6611 -579.1732 -222.7416 178.0122 -85.6441 -19.7296 4.0491 8.7969 11.4696 -661.0864 -643.2180 -129.8763 26.0258 -4.3028 -13.0566 0 -593.2922838 4.895E-9 3.364E-5 3.3732168,-0.7428137,-2.6304031,7.6185585,-3.0342499,0.1928909 C01 [X(C10H13N1O2)] -0.1278286 -0.6642275 -0.2444919 @ -0.000012862 -0.000070110 0.000020661 0.000077663 -0.000084766 0.000019979 0.000025212 -0.000016842 -0.000056483 -0.000012957 0.000003365 -0.000031784 -0.000002590 -0.000031618 0.000044611 0.000056578 0.000034794 -0.000014960 -0.000075218 0.000156424 -0.000053648 -0.000041381 -0.000012045 0.000004828 -0.000088066 -0.000037036 0.000027111 0.000006059 -0.000023102 -0.000001488 0.000047047 0.000010588 -0.000011194 0.000003816 0.000021395 0.000002189 0.000004321 0.000036464 -0.000008511 -0.000002621 -0.000006596 0.000045709 -0.000010343 -0.000002561 0.000001170 0.000015104 0.000032278 0.000003184 0.000011083 0.000000586 -0.000000443 0.000014179 0.000009182 -0.000007964 0.000009330 0.000009232 -0.000006736 -0.000017930 0.000020645 0.000005345 0.000004581 0.000002088 -0.000000391 0.000003625 0.000000969 -0.000001060 0.000004262 -0.000000727 0.000005160 -0.000020266 -0.000014073 0.000008035 0.000002492 -0.000020408 0.000000622 -0.000001120 -0.000018126 0.000006058 166.11249999999995 AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000075737 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29634.inp" -scrdir="/scratch/" chk=000075737-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075737 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 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 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 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 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| 0.000142 0.000046 0.058607 0.018341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.410884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.0056180618 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326588 0.000000 3.663331 2.741851 0.000000 2.885905 3.608193 2.518182 0.000000 2.417012 2.479197 1.459363 1.572923 0.000000 4.278614 4.908387 3.044332 1.518721 2.552293 0.000000 1.392252 1.253443 2.423325 2.558560 1.531490 3.902021 0.000000 4.823291 5.846119 4.103090 2.553054 3.409648 1.420071 4.719302 0.000000 5.390871 5.539139 3.252550 2.557381 3.374923 1.420017 4.754336 2.440173 0.000000 6.218849 7.108904 5.061316 3.856041 4.634299 2.465075 6.036283 1.413246 2.823093 0.000000 6.669107 6.858033 4.398333 3.858157 4.608213 2.463627 6.063430 2.820234 1.413621 2.444087 0.000000 7.025952 7.552704 5.188224 4.370788 5.131966 2.852450 6.614902 2.450198 2.452024 1.414588 1.414520 0.000000 1.484033 2.733171 4.857916 4.288683 3.790103 5.729737 2.434918 6.275917 6.800823 7.677519 8.112751 8.500615 0.000000 2.484590 3.912519 3.442824 1.104498 2.186588 2.170840 2.730494 2.698822 3.428124 4.094058 4.607739 4.877979 3.829392 0.000000 3.233781 3.588123 2.726349 1.104717 2.172380 2.171382 2.791472 3.416652 2.718120 4.602719 4.109404 4.883150 4.439752 1.794261 0.000000 2.643740 3.121380 2.160585 2.170465 1.116902 2.763642 2.123334 3.154008 3.768439 4.325354 4.792030 5.026949 4.029018 2.476359 3.069454 0.000000 4.399922 5.793328 4.498051 2.753656 3.498937 2.179277 4.582435 1.097671 3.435692 2.177306 3.917861 3.442698 5.784550 2.482964 3.736328 3.040387 0.000000 5.436699 5.215709 3.000026 2.751621 3.424274 2.172555 4.633457 3.430721 1.095704 3.918784 2.182548 3.446359 6.748015 3.750334 2.510220 4.086273 4.337502 0.000000 3.830054 2.274647 1.021751 3.342912 2.109074 4.045205 2.452290 5.102396 4.206513 6.073226 5.341010 6.179169 4.784135 4.174570 3.393682 2.784593 5.427483 3.807419 0.000000 4.482823 3.703521 1.018294 2.965083 2.118533 2.978302 3.332364 3.892855 2.951184 4.610482 3.846484 4.594699 5.750948 3.935495 3.313134 2.449075 4.435068 2.846919 1.734843 0.000000 6.830619 7.906988 5.979875 4.729945 5.447690 3.454842 6.788065 2.178046 3.919232 1.096162 3.438905 2.180057 8.252820 4.791759 5.550270 4.974769 2.504203 5.014917 6.974312 5.517715 0.000000 7.548627 7.502605 4.960022 4.733415 5.408146 3.453302 6.831050 3.916430 2.177464 3.438717 1.096212 2.179641 8.963113 5.560263 4.813317 5.684435 5.014045 2.512226 5.811442 4.353002 4.346735 0.000000 8.101372 8.605312 6.168241 5.466711 6.188305 3.948377 7.685125 3.444214 3.445956 2.182334 2.182799 1.095935 9.578399 5.953921 5.959644 6.032562 4.348400 4.353627 7.135742 5.492388 2.514015 2.514173 0.000000 2.058643 3.797611 5.694149 4.725513 4.474250 6.097144 3.311834 6.460001 7.281976 7.854951 8.544665 8.800404 1.098690 4.031600 4.949905 4.575592 5.822566 7.339520 5.740990 6.533922 8.324066 9.455928 9.861539 0.000000 2.132492 2.726737 5.057384 4.957494 4.138135 6.340348 2.732644 6.851359 7.381699 8.217075 8.664792 9.038471 1.102932 4.614174 5.189363 4.239110 6.354104 7.323427 4.824318 5.914823 8.765023 9.501094 10.098620 1.817103 0.000000 2.132755 2.710250 5.029348 4.530497 4.146192 6.039840 2.724183 6.774696 6.966854 8.180136 8.340088 8.879734 1.102712 4.186948 4.407354 4.636728 6.406643 6.754092 4.858732 6.000809 8.847625 9.109779 9.972951 1.817221 1.797522 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,12,10,11,8,9,4,6,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s4;s4;s5;s8;s9;s3;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9978031 0.3604980 0.3232650 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= 5460 NPrTT= 27807 LenC2= 5035 LenP2D= 17157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.13D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.031600457623 -592.994564822032 0.037035635591 -593.183493827708 -0.188929005676 -593.145509232812 0.037984594896 -593.269646441364 -0.124137208553 -593.291947451012 -0.022301009647 -593.292154512505 -0.000207061493 -593.292269471539 -0.000114959034 -593.292279310415 -0.000009838876 -593.292264437515 0.000014872901 -593.292264538378 -0.000000100864 -593.292264523597 0.000000014782 -593.292264590470 -0.000000066874 -593.292264598888 -0.000000008418 -593.292264599213 -0.000000000325 -593.292264599255 -0.000000000041 -593.292264599252 0.000000000003 -593.292264599 17 5.903435581761e+02 -2.894034517566e+03 9.553930767286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930982. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.40D+02 7.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 7.47D+01 2.57D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.31D-01 7.09D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 4.26D-05 7.46D-04. 49 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 8.76D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 6.29D-13 6.22D-08. 1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 3.14D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.539 3.700 115.999 -9.248 11.288 74.945 257.274 -0.616 235.302 -22.242 35.904 125.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.100S Fri Jun 9 14:34:34 2017 -18.81490 -18.76824 -13.96790 -10.03244 -9.95637 -9.95096 -9.91078 -9.90373 -9.90291 -9.90255 -9.90148 -9.89820 -9.89788 -1.01599 -0.93785 -0.80816 -0.77155 -0.70460 -0.68026 -0.66948 -0.63707 -0.58370 -0.54137 -0.51992 -0.50599 -0.47620 -0.45462 -0.44093 -0.42686 -0.41186 -0.40712 -0.40150 -0.39140 -0.37477 -0.36853 -0.36440 -0.34956 -0.33995 -0.32519 -0.31071 -0.30680 -0.29563 -0.29006 -0.26492 -0.23710 -0.22258 -0.21542 -0.17428 -0.05335 -0.03439 -0.03197 0.03457 0.07762 0.08694 0.09499 0.10660 0.11129 0.12765 0.13246 0.13890 0.14236 0.15702 0.15878 0.16334 0.16710 0.17747 0.18207 0.18865 0.19227 0.20557 0.22533 0.23179 0.24315 0.24608 0.25395 0.27012 0.28119 0.28657 0.29309 0.31130 0.31612 0.33210 0.33866 0.34580 0.36058 0.36354 0.37236 0.37705 0.37952 0.40127 0.40675 0.41339 0.42167 0.43217 0.43852 0.44800 0.46766 0.47353 0.49529 0.50758 0.52046 0.53247 0.56827 0.57928 0.61372 0.62408 0.63900 0.64601 0.66381 0.66977 0.70516 0.72647 0.75304 0.77345 0.79798 0.81745 0.82404 0.85326 0.89930 0.90443 0.92091 0.92194 0.95071 0.98989 1.02019 1.03306 1.03573 1.04446 1.05971 1.07285 1.08172 1.10653 1.13857 1.15880 1.21561 1.23228 1.30093 1.32930 1.38482 1.45813 1.50743 1.64679 1.71277 22.30660 22.42295 22.49961 22.54324 22.55815 22.61439 22.65048 22.68035 22.68243 22.78113 31.49051 41.49773 41.53292 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 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 -0.267396 -0.244090 -0.648068 -0.554667 -0.152182 0.472936 0.214306 -0.414550 -0.397464 -0.228153 -0.233392 -0.242605 -0.499204 0.232019 0.220955 0.244235 0.233355 0.257377 0.316549 0.294372 0.223002 0.224325 0.226643 0.234256 0.242818 0.244622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.267396 -0.244090 -0.037148 -0.101694 0.092053 0.472936 0.214306 -0.181194 -0.140087 -0.005151 -0.009068 -0.015961 0.222493 0.00000 -1.44815385e-01 -6.39089531e-01 -2.96559376e-01 1.63539396e+02 3.69959923e+00 1.15999090e+02 -9.24752202e+00 1.12883670e+01 7.49447194e+01 -18.5220 -5.6016 -0.0009 -0.0008 -0.0007 3.0043 27.4468 45.5871 62.4025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0110 45.5721 62.3714 72.4174 101.9690 125.3420 177.2371 213.5064 247.9480 264.3681 320.5367 340.7890 402.2564 404.8426 448.9230 477.5998 502.9583 562.4779 615.8337 619.5577 701.4521 706.9551 758.3334 802.3532 842.0223 854.3754 883.6384 922.1543 947.0730 975.4654 989.2692 989.4526 994.3735 1026.5989 1079.8404 1109.5284 1113.2616 1148.8838 1160.9615 1169.1406 1172.8456 1185.9536 1197.7896 1217.8048 1272.9757 1303.3737 1327.8018 1359.5211 1382.3472 1423.8617 1440.2286 1452.8739 1462.7335 1464.3007 1482.4848 1589.3729 1591.8979 1612.5136 1645.9574 2888.5237 3006.5003 3010.7795 3079.5112 3109.1678 3112.2852 3123.1463 3135.8373 3147.2912 3151.7501 3162.1887 3508.3016 3655.4799 4.1507 4.2788 3.9945 4.0483 1.1192 3.8013 4.1324 1.3076 4.2136 2.7061 2.8738 4.7675 3.3113 2.7839 1.5634 2.8396 2.3790 4.9010 4.5692 4.4330 3.9958 2.0243 1.9201 4.6900 3.1622 1.2526 2.5352 1.5090 4.9790 1.3923 2.2719 5.9089 1.4413 2.1837 1.6512 1.9472 1.2740 1.5262 1.8891 1.3365 1.2781 1.1139 1.5837 2.5820 1.4493 1.2789 1.2605 1.6817 7.1946 1.1957 2.1711 1.0500 1.1048 1.0597 2.3098 2.1499 2.6969 6.1408 2.9606 1.0806 1.0295 1.0589 1.1040 1.1047 1.0870 1.0861 1.0919 1.0957 1.1050 1.1014 1.0456 1.1001 0.0018 0.0052 0.0092 0.0125 0.0069 0.0352 0.0765 0.0351 0.1526 0.1114 0.1740 0.3262 0.3157 0.2688 0.1856 0.3816 0.3546 0.9136 1.0210 1.0026 1.1584 0.5961 0.6506 1.7789 1.3209 0.5387 1.1663 0.7560 2.6312 0.7805 1.3100 3.4083 0.8397 1.3559 1.1344 1.4123 0.9303 1.1869 1.5001 1.0763 1.0358 0.9231 1.3387 2.2561 1.3837 1.2801 1.3094 1.8313 8.1001 1.4282 2.6534 1.3059 1.3927 1.3387 2.9909 3.1998 4.0267 9.4076 4.7257 5.3122 5.4825 5.6553 6.1688 6.2919 6.2037 6.2419 6.3259 6.3948 6.4672 6.4890 7.5828 8.6610 1.3255 0.9713 0.0995 0.3557 0.2314 2.3452 5.5751 49.7699 3.5988 18.0862 4.4282 12.0652 18.9496 1.1877 98.1645 20.2971 133.0788 6.8408 6.7636 9.6944 3.0400 51.3992 36.1902 5.3756 8.6195 0.1480 7.0159 0.9007 8.1313 0.0208 3.3906 0.1692 1.0804 7.7721 7.6980 99.5953 2.8731 45.6632 119.6319 58.5074 41.6297 0.1924 32.1437 4.1173 20.2125 5.8387 1.7262 3.4659 0.1259 20.8045 7.5164 13.9737 6.0537 16.2326 19.0708 137.8364 78.1515 12.0011 81.7562 40.3906 36.4838 19.4028 12.6887 25.1728 8.9279 0.0189 22.9574 37.2472 14.4007 20.8141 16.6284 17.8361 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 0.02 -0.02 -0.17 0.00 0.01 0.22 -0.04 0.07 0.05 0.00 0.05 0.02 0.00 0.06 0.02 0.00 0.02 0.01 0.00 0.01 0.03 0.00 -0.08 0.16 -0.01 0.07 -0.16 0.00 -0.12 0.15 -0.01 0.04 -0.17 0.00 -0.06 -0.02 0.03 -0.07 -0.15 -0.01 0.05 0.02 0.02 0.05 0.02 0.02 0.10 0.01 0.01 -0.12 0.29 -0.01 0.14 -0.28 -0.07 0.08 0.26 -0.14 0.12 -0.10 0.01 -0.19 0.27 -0.02 0.09 -0.30 -0.01 -0.08 -0.03 0.05 -0.10 -0.33 0.00 0.07 -0.07 0.06 -0.23 -0.03 -0.10 0.01 -0.07 0.08 0.07 0.20 0.06 -0.12 -0.12 -0.01 -0.15 -0.12 -0.02 -0.10 -0.10 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