Gaussian 09 GINC-KIMIK2079 CBGUSER 000265720 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,13,10,6,12,9,11,7,4,8,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1;s3s4;s5s7;s6s7;;s8;s11s12;s11;s11;s14;s15;s16s17;s1;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2682.inp" -scrdir="/scratch/" chk=000265720.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 2 3 4 4 4 5 6 6 7 7 8 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 7 19 5 30 8 5 6 8 9 10 20 9 10 12 21 22 13 14 15 13 23 24 16 25 17 26 18 27 18 28 29 31 32 33 1.3671 1.4515 1.3686 0.9939 1.2214 1.4108 1.4114 1.4842 1.4001 1.39 1.099 1.4046 1.4078 1.4839 1.0844 1.0838 1.4714 1.4046 1.4063 1.3403 1.0927 1.0996 1.3974 1.0894 1.3962 1.0893 1.3981 1.0887 1.3993 1.0889 1.0883 1.0939 1.0939 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 2 2 4 4 4 10 1 1 9 3 3 4 5 5 7 6 6 7 13 13 14 8 8 13 11 11 12 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 31 31 32 1 2 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 19 19 19 19 19 19 19 30 6 8 8 4 9 9 10 20 20 9 10 10 4 12 12 7 21 21 7 22 22 14 15 15 13 23 23 12 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 31 32 33 32 33 33 118.2571 112.2525 117.0952 125.9399 116.9503 117.5098 119.8909 122.5982 122.3062 117.7991 119.8947 112.8656 125.4085 121.7259 119.7957 121.1789 119.0112 117.7993 122.419 119.7816 118.4677 120.0183 121.5135 121.1554 119.2971 119.5451 120.8284 116.6816 122.4867 123.9911 115.5281 120.4787 120.087 119.8185 120.0927 120.0728 119.9639 119.9617 120.1913 119.8396 119.9691 120.1939 119.8616 119.9444 119.9071 120.0817 120.0112 110.238 110.2401 101.6499 112.0886 111.0829 111.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 7 30 30 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 20 20 1 1 10 10 1 1 9 9 3 3 4 4 14 14 15 15 13 13 15 15 13 13 14 14 8 8 23 23 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 19 19 19 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 31 32 33 4 9 2 9 2 9 10 20 10 20 3 12 3 12 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 13 23 13 23 12 24 12 24 16 25 16 25 17 26 17 26 11 24 11 24 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 179.7152 -0.1996 62.2145 -62.0559 -179.9156 178.5181 -1.1014 -178.8085 0.7999 -0.2469 179.3615 -1.0493 178.8927 -179.7428 0.1991 -164.6225 16.7337 13.9409 -164.7029 179.4531 -0.4289 -0.1463 179.9717 0.6329 -179.6154 -179.3079 0.4439 179.7724 -0.3423 -0.3091 179.5761 179.9816 0.2337 0.0738 -179.6741 18.7444 -160.6103 -162.6313 18.0141 -38.9858 141.5414 141.5771 -37.8956 -179.6058 -0.086 -0.1701 179.3497 -179.9937 -0.4679 0.56 -179.9141 -179.8303 -0.3823 -0.5139 178.9341 -0.2373 179.7879 -179.7557 0.2694 -0.5442 179.5785 179.9299 0.0526 0.2563 -179.8303 -179.7689 0.1445 0.1353 -179.7782 -179.9876 0.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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= 10153 NPrTT= 52444 LenC2= 8445 LenP2D= 27232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.64D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00347 0.00683 0.01010 0.01638 0.01750 0.01911 0.01938 0.01983 0.02000 0.02022 0.02042 0.02046 0.02059 0.02062 0.02076 0.02080 0.02082 0.02099 0.02107 0.02114 0.02120 0.02121 0.02127 0.02130 0.02165 0.02831 0.04689 0.09957 0.10610 0.15110 0.15844 0.15992 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16012 0.16020 0.16040 0.16096 0.16474 0.21582 0.21999 0.22006 0.22072 0.22473 0.23208 0.23437 0.24552 0.24783 0.24919 0.24961 0.25136 0.25463 0.30329 0.33159 0.33758 0.33801 0.33879 0.34308 0.34368 0.34507 0.34857 0.34886 0.34939 0.34964 0.35004 0.35126 0.35267 0.35449 0.36177 0.39040 0.39878 0.41066 0.41429 0.41607 0.43395 0.44364 0.44942 0.45127 0.45429 0.45869 0.46394 0.47531 0.48774 0.49053 0.53396 0.56523 0.61887 0.80931 RFO step: Lambda=-7.98127648D-09. 1 2 0.00070712 0.00000023 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.63936 2.77438 2.66213 1.87022 2.42104 2.70619 2.68891 2.84822 2.66523 2.65156 2.06989 2.66994 2.68309 2.80551 2.07259 2.06554 2.77449 2.69704 2.69421 2.59139 2.06185 2.07929 2.66001 2.06990 2.66502 2.07292 2.67887 2.07087 2.67235 2.07027 2.07058 2.09089 2.09094 2.07770 2.05399 1.92491 2.02809 2.23328 2.02182 2.09448 2.07229 2.11641 2.15869 2.01932 2.10517 2.01001 2.18071 2.09247 2.07041 2.10446 2.10831 2.10275 2.11611 2.06433 2.06796 2.09375 2.12148 2.15022 2.07115 2.06182 2.09962 2.04803 2.13553 2.21681 2.03641 2.02997 2.10730 2.08913 2.08675 2.11437 2.07547 2.09334 2.10119 2.09140 2.09060 2.09401 2.09345 2.09573 2.08768 2.09698 2.09853 1.93952 1.94023 1.83259 1.91627 1.91696 1.91672 -3.13881 0.00271 1.06871 -1.07125 3.14028 3.13262 -0.00744 -3.13965 0.00038 0.00009 3.14011 -0.00092 3.14014 -3.14089 0.00018 -3.12265 0.02137 0.01709 -3.12208 3.14043 -0.00124 0.00038 -3.14129 0.00068 -3.14084 -3.14036 0.00131 3.14088 -0.00063 -0.00065 3.14102 -3.14139 0.00013 0.00013 -3.14153 0.01322 -3.13093 -3.13085 0.00819 0.00692 -3.13624 -3.13404 0.00598 -3.14066 0.00103 0.00030 -3.14120 3.14036 -0.00057 -0.00063 -3.14156 -3.14158 0.00157 0.00270 -3.13733 0.00022 -3.14137 -3.14146 0.00014 0.00043 -3.14122 3.14136 -0.00030 -0.00043 3.14139 3.14116 -0.00021 0.00010 3.14147 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0.00000 -0.00006 0.00001 0.00001 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00008 -0.00003 -0.00004 -0.00001 -0.00002 0.00044 0.00034 -0.00012 -0.00001 0.00007 0.00017 0.00003 0.00003 -0.00013 -0.00013 -0.00026 -0.00033 -0.00008 -0.00014 0.00010 0.00007 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00009 -0.00007 0.00001 0.00004 0.00012 0.00008 0.00000 -0.00004 -0.00092 -0.00087 -0.00085 -0.00080 0.00010 -0.00001 0.00013 0.00003 0.00004 0.00006 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00010 0.00000 -0.00015 -0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00000 2.63933 2.77437 2.66211 1.87022 2.42098 2.70620 2.68892 2.84828 2.66523 2.65157 2.06988 2.66995 2.68308 2.80556 2.07259 2.06555 2.77452 2.69704 2.69421 2.59139 2.06183 2.07929 2.66002 2.06990 2.66501 2.07292 2.67887 2.07087 2.67235 2.07028 2.07059 2.09090 2.09094 2.07770 2.05397 1.92495 2.02808 2.23333 2.02177 2.09449 2.07229 2.11641 2.15870 2.01935 2.10514 2.01004 2.18070 2.09245 2.07042 2.10447 2.10830 2.10277 2.11608 2.06433 2.06797 2.09376 2.12146 2.15020 2.07116 2.06182 2.09959 2.04801 2.13558 2.21681 2.03640 2.02997 2.10730 2.08911 2.08677 2.11437 2.07546 2.09336 2.10118 2.09141 2.09059 2.09401 2.09345 2.09572 2.08768 2.09697 2.09853 1.93952 1.94021 1.83260 1.91626 1.91697 1.91673 -3.13873 0.00269 1.06867 -1.07127 3.14026 3.13307 -0.00710 -3.13977 0.00036 0.00015 3.14028 -0.00089 3.14017 -3.14102 0.00005 -3.12291 0.02104 0.01702 -3.12222 3.14053 -0.00117 0.00038 -3.14132 0.00065 -3.14083 -3.14039 0.00132 3.14079 -0.00070 -0.00064 3.14105 -3.14127 0.00021 0.00014 -3.14157 0.01230 -3.13181 -3.13170 0.00738 0.00701 -3.13625 -3.13391 0.00601 -3.14062 0.00109 0.00030 -3.14117 3.14034 -0.00059 -0.00062 -3.14155 3.14150 0.00158 0.00255 -3.13738 0.00022 -3.14135 -3.14149 0.00012 0.00041 -3.14124 3.14133 -0.00031 -0.00044 3.14138 3.14113 -0.00023 0.00013 3.14149 -3.14141 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.002390 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439764e-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 2 3 4 4 4 5 6 6 7 7 8 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 7 19 5 30 8 5 6 8 9 10 20 9 10 12 21 22 13 14 15 13 23 24 16 25 17 26 18 27 18 28 29 31 32 33 1.3967 1.4681 1.4087 0.9897 1.2812 1.4321 1.4229 1.5072 1.4104 1.4031 1.0953 1.4129 1.4198 1.4846 1.0968 1.093 1.4682 1.4272 1.4257 1.3713 1.0911 1.1003 1.4076 1.0953 1.4103 1.0969 1.4176 1.0959 1.4141 1.0955 1.0957 1.1065 1.1065 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 2 2 4 4 4 10 1 1 9 3 3 4 5 5 7 6 6 7 13 13 14 8 8 13 11 11 12 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 31 31 32 1 2 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 19 19 19 19 19 19 19 30 6 8 8 4 9 9 10 20 20 9 10 10 4 12 12 7 21 21 7 22 22 14 15 15 13 23 23 12 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 31 32 33 32 33 33 117.6847 110.2894 116.2011 127.9573 115.8415 120.005 118.7333 121.2616 123.6838 115.6985 120.6176 115.1651 124.9454 119.8894 118.6258 120.5768 120.7973 120.4787 121.2441 118.2772 118.4853 119.9631 121.5516 123.1983 118.668 118.1337 120.2993 117.3436 122.357 127.0139 116.6776 116.3084 120.7395 119.6983 119.5622 121.1446 118.9159 119.9395 120.3893 119.8284 119.7823 119.9777 119.9459 120.0764 119.6151 120.148 120.2368 111.1264 111.167 104.9997 109.7942 109.8339 109.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 7 7 7 30 30 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 20 20 1 1 10 10 1 1 9 9 3 3 4 4 14 14 15 15 13 13 15 15 13 13 14 14 8 8 23 23 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 19 19 19 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 31 32 33 4 9 2 9 2 9 10 20 10 20 3 12 3 12 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 13 23 13 23 12 24 12 24 16 25 16 25 17 26 17 26 11 24 11 24 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -179.8408 0.1556 61.2324 -61.3783 179.9248 179.4861 -0.4264 -179.8887 0.0216 0.0049 179.9151 -0.053 179.9168 -179.9597 0.01 -178.9145 1.2244 0.9794 -178.8818 179.9334 -0.0711 0.022 -179.9825 0.039 -179.9568 -179.9293 0.0749 179.9593 -0.0363 -0.0373 179.9671 -179.9885 0.0072 0.0077 -179.9966 0.7572 -179.3893 -179.3844 0.4691 0.3963 -179.6935 -179.5673 0.3429 -179.9464 0.0587 0.0174 -179.9774 179.9293 -0.0326 -0.0362 -179.9981 180.0007 0.0902 0.1548 -179.7557 0.0125 -179.987 -179.9926 0.0078 0.0249 -179.9789 179.9865 -0.0173 -0.0244 179.9883 179.9752 -0.0122 0.0058 179.9931 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,13,10,6,12,9,11,7,4,8,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1;s3s4;s5s7;s6s7;;s8;s11s12;s11;s11;s14;s15;s16s17;s1;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706018 0.000000 6.325935 4.109567 0.000000 4.177746 2.376420 2.344429 0.000000 3.597573 1.368629 3.644828 1.410835 0.000000 3.694782 3.649084 2.752300 1.411381 2.407559 0.000000 1.367115 3.659551 4.970218 2.815737 2.401525 2.404044 0.000000 5.660914 2.914180 1.221394 1.484225 2.579043 2.468548 4.296994 0.000000 2.309567 2.396505 4.800477 2.465568 1.400081 2.809068 1.404572 3.858609 0.000000 2.465970 4.166485 4.137957 2.453801 2.798127 1.390018 1.407764 3.772403 2.456456 0.000000 8.910863 4.519125 4.292004 5.026498 5.327994 6.270086 7.640426 3.842799 6.698692 7.474545 0.000000 6.547174 2.693703 2.360131 2.557534 3.056523 3.808146 5.235086 1.483859 4.450156 4.995957 2.483282 0.000000 7.834296 3.836396 2.827698 3.770429 4.334215 4.921914 6.511339 2.456955 5.734277 6.188775 1.471447 1.340294 0.000000 8.882708 4.226687 5.207419 5.387463 5.317872 6.750749 7.714766 4.494771 6.587323 7.803528 1.404593 3.048044 2.505311 0.000000 10.177378 5.890006 5.077229 6.187555 6.629534 7.329000 8.881203 4.879819 8.010359 8.599135 1.406276 3.651873 2.483527 2.428686 0.000000 10.114609 5.427460 6.556424 6.753838 6.600460 8.123471 8.995046 5.875531 7.810843 9.150271 2.427701 4.412893 3.782747 1.397444 2.798638 0.000000 11.262785 6.797678 6.452379 7.403749 7.691337 8.606295 10.008073 6.172325 9.037593 9.833109 2.427917 4.846317 3.767439 2.798592 1.396209 2.421538 0.000000 11.237332 6.605176 7.090145 7.649933 7.681652 8.958493 10.061615 6.594398 8.952697 10.081508 2.804696 5.155881 4.276009 2.423355 2.423383 1.398116 1.399346 0.000000 1.451547 6.031882 7.003090 5.103396 4.818003 4.260331 2.419705 6.540739 3.657813 2.872982 10.037822 7.601769 8.863682 10.132487 11.248476 11.402748 12.399450 12.472549 0.000000 4.612652 4.526800 2.394203 2.155591 3.398710 1.098997 3.406333 2.620202 3.907925 2.159329 6.421354 4.074950 4.996975 7.106924 7.327705 8.484531 8.667532 9.182528 4.942869 0.000000 2.494821 2.677257 5.775568 3.455785 2.182642 3.893197 2.159096 4.757460 1.084372 3.431371 7.181313 5.125737 6.379859 6.864229 8.532998 7.982696 9.449757 9.209011 3.945820 4.992094 0.000000 2.772930 5.250159 4.767612 3.429302 3.881908 2.148072 2.179802 4.616553 3.442164 1.083831 8.403982 5.929022 7.069417 8.812848 9.468289 10.169465 10.738259 11.056909 2.593944 2.480033 4.329953 0.000000 6.271474 2.091325 3.281115 2.736270 2.759079 4.080161 5.048855 2.202729 4.075163 5.071631 2.765978 1.092716 2.136272 2.877683 4.016545 4.158899 5.009488 5.070144 7.439797 4.566749 4.584657 6.074795 0.000000 8.271766 4.633571 2.559788 4.121675 4.926746 5.067807 6.919945 2.678439 6.306019 6.408506 2.183743 2.121427 1.099567 3.381817 2.739183 4.554414 4.101521 4.843614 9.186610 4.928662 7.047992 7.188095 3.109497 0.000000 8.031220 3.328487 5.069906 4.820053 4.528842 6.223383 6.924876 4.180839 5.722292 7.156575 2.163683 2.829795 2.725733 1.089425 3.416290 2.160179 3.888004 3.410635 9.330030 6.721145 5.912280 8.201833 2.446885 3.683377 0.000000 10.409487 6.402408 4.830991 6.300641 6.954599 7.294222 9.075275 4.889043 8.346649 8.626324 2.166687 3.898698 2.691899 3.416947 1.089345 3.887982 2.157606 3.409892 11.377881 7.130524 8.979012 9.411094 4.464573 2.568475 4.317786 0.000000 10.299559 5.627752 7.343255 7.260715 6.904447 8.661609 9.271876 6.552414 8.002651 9.581026 3.413389 5.109394 4.659648 2.156867 3.887314 1.088684 3.408319 2.158853 11.647221 9.130073 8.028112 10.632065 4.690444 5.488445 2.485388 4.976656 0.000000 12.236887 7.840300 7.178190 8.312019 8.683680 9.455007 10.964139 7.021476 10.040363 10.717169 3.414256 5.766074 4.638296 3.887518 2.156194 3.408187 1.088929 2.159898 13.336337 9.431272 10.485301 11.584432 5.989111 4.812759 4.976933 2.482436 4.307465 0.000000 12.194456 7.541347 8.177058 8.698430 8.667617 10.018833 11.050114 7.672437 9.903462 11.119031 3.892990 6.224285 5.364286 3.409398 3.408742 2.159728 2.160084 1.088294 13.456186 10.260235 10.096615 12.104739 6.078554 5.911880 4.309154 4.307167 2.487440 2.487225 0.000000 4.665000 0.993938 5.094125 3.233816 1.972649 4.378181 3.854003 3.904472 2.460455 4.647001 5.191618 3.620725 4.690871 4.661854 6.573240 5.714822 7.351364 6.986231 6.077462 5.340006 2.309334 5.716583 2.893574 5.534602 3.661231 7.181619 5.727841 8.416965 7.843949 0.000000 2.098097 6.309049 6.929762 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2.895274 10.285795 7.750206 9.029258 10.488251 11.515270 11.830130 12.752893 12.901699 0.000000 4.660515 4.591900 2.296049 2.139194 3.400492 1.095338 3.429077 2.581439 3.887998 2.175802 6.391008 4.064383 4.936613 7.138986 7.312772 8.540391 8.690083 9.239107 4.980544 0.000000 2.543907 2.673100 5.873799 3.476354 2.190144 3.889636 2.160394 4.823596 1.096765 3.434493 7.512401 5.252694 6.618728 7.282060 8.905131 8.479244 9.911437 9.727319 4.009525 4.984659 0.000000 2.799940 5.337206 4.742160 3.469707 3.928644 2.166918 2.198814 4.648764 3.452197 1.093038 8.514516 6.010339 7.125734 9.011618 9.590197 10.412479 10.920687 11.296895 2.604410 2.506923 4.347248 0.000000 6.468855 2.057744 3.354125 2.776626 2.787312 4.179804 5.199879 2.209657 4.161414 5.215318 2.850158 1.091082 2.161587 2.844339 4.249928 4.213213 5.269600 5.259459 7.646931 4.636139 4.662543 6.235442 0.000000 8.389272 4.965065 2.437149 4.126643 5.071129 4.986121 6.994823 2.624664 6.436382 6.371531 2.194739 2.104432 1.100313 3.502696 2.659683 4.658778 4.068419 4.891006 9.224498 4.719258 7.242659 7.097193 3.099724 0.000000 8.431320 3.674688 5.169931 4.968718 4.798687 6.370757 7.249193 4.238473 6.064590 7.388282 2.187630 2.791222 2.787582 1.095345 3.443755 2.168536 3.923859 3.440379 9.698325 6.773839 6.315247 8.421211 2.192472 3.869953 0.000000 10.676994 6.786893 4.787322 6.426713 7.198528 7.361031 9.292006 4.952856 8.601781 8.739719 2.179067 4.051650 2.680599 3.440211 1.096942 3.916300 2.176301 3.439701 11.574001 7.081793 9.296180 9.476425 4.738249 2.379299 4.350277 0.000000 10.818575 6.024067 7.428045 7.459342 7.245270 8.855421 9.690190 6.639718 8.447776 9.879596 3.454725 5.158021 4.715268 2.171827 3.915219 1.095858 3.440096 2.180307 12.129416 9.209096 8.563146 10.914320 4.682835 5.629047 2.493111 5.012158 0.000000 12.656043 8.304820 7.178860 8.510321 9.024439 9.603101 11.309171 7.127761 10.428328 10.937288 3.459358 5.945435 4.663929 3.924084 2.175210 3.442343 1.095541 2.180102 13.685033 9.449221 10.955683 11.758221 6.299040 4.742334 5.019400 2.504609 4.347718 0.000000 12.721698 8.009379 8.233617 8.928065 9.048443 10.221615 11.480992 7.790379 10.370343 11.418942 3.949947 6.365528 5.417252 3.443150 3.439944 2.184118 2.181958 1.095705 13.929750 10.333197 10.657089 12.373153 6.283125 5.965796 4.342475 4.346522 2.512222 2.514950 0.000000 4.690768 0.989677 5.303577 3.285298 1.982654 4.406429 3.858204 4.041306 2.449449 4.666296 5.656864 3.816751 5.067534 5.189758 7.081451 6.298751 7.933573 7.600172 6.114839 5.363292 2.263112 5.743998 2.918328 5.920526 4.161593 7.646819 6.317191 9.009877 8.482376 0.000000 2.133221 6.411197 6.907307 5.228395 5.130296 4.224797 2.774110 6.600391 4.086045 2.880850 10.325918 7.797274 9.029645 10.608722 11.509698 11.967308 12.776247 12.990435 1.106452 4.779696 4.505508 2.399192 7.780266 9.152075 9.867223 11.511290 12.316867 13.679183 14.032236 6.487466 0.000000 2.133743 6.414661 6.903837 5.231309 5.133722 4.226236 2.775767 6.603011 4.088962 2.881355 10.335272 7.806460 9.035183 10.626485 11.513744 11.986328 12.782909 13.003968 1.106476 4.780063 4.508436 2.397401 7.796187 9.150826 9.890438 11.509185 12.341111 13.682460 14.046932 6.488738 1.810442 0.000000 2.049343 6.842569 8.104413 6.152687 5.716727 5.359198 3.324485 7.625119 4.420700 3.966099 11.205904 8.686356 9.993813 11.321730 12.470272 12.633883 13.675927 13.756161 1.099472 6.075080 4.467828 3.698536 8.498331 10.242058 10.479880 12.574539 12.865732 14.631567 14.763571 6.690665 1.805156 1.805024 0.000000 1.2852722 0.1278552 0.1163810 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= 209 209 209 209 209 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 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= 10153 NPrTT= 52444 LenC2= 8300 LenP2D= 26802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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 -842.340174004749 -842.371107948947 -0.030933944197 -842.521711413449 -0.150603464502 -842.052811647008 0.468899766441 -842.608199155460 -0.555387508452 -842.641250585004 -0.033051429544 -842.642464709766 -0.001214124762 -842.642598340909 -0.000133631143 -842.642653010308 -0.000054669399 -842.642656658544 -0.000003648237 -842.642702220830 -0.000045562286 -842.642702167840 0.000000052990 -842.642702560515 -0.000000392675 -842.642702680254 -0.000000119739 -842.642702699020 -0.000000018767 -842.642702700608 -0.000000001588 -842.642702700700 -0.000000000092 -842.642702700739 -0.000000000039 -842.642702701 18 8.394988384150e+02 -4.483914047930e+03 1.542809004396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19078135e+00 -1.00545513e+00 -9.26269167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 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 0.010615357 -0.006266578 -0.007540632 -0.018624399 -0.010027097 -0.026454395 -0.004436215 0.054712254 0.056529443 0.005537157 0.002236793 0.006983345 0.008937058 -0.002978049 0.001172901 -0.003669820 0.005306049 0.008032848 -0.005193902 -0.002848783 -0.006528725 -0.001056126 -0.043653298 -0.047004820 -0.005775335 0.006734626 0.009871711 0.005381164 0.000758782 0.001895594 0.011519452 0.005616201 0.006784162 0.018249797 -0.011456233 -0.001416344 -0.023472389 0.009299567 0.002304077 0.004327900 -0.005122541 -0.005960194 -0.003174632 0.005080272 0.003827753 0.001977677 -0.004810043 -0.008802068 -0.008566993 0.001184818 0.006372042 -0.010087950 -0.003620113 -0.003688660 0.003289973 -0.006819900 -0.010928779 -0.001668114 -0.001290149 -0.002796388 0.001990945 -0.003500591 -0.005810904 0.005123432 0.000945054 0.003585402 -0.003704326 0.001740631 -0.000845868 0.004225183 -0.000926729 0.002602964 0.003841953 0.000810120 -0.001707708 0.000896420 0.002266454 0.003997297 -0.000274812 -0.001887277 -0.004646267 -0.004079040 0.000347010 0.002415399 -0.004524107 -0.001442125 -0.002084027 -0.000213319 0.002441945 0.003656778 0.002494816 -0.001339899 0.008038163 0.003857536 0.006759782 0.003268828 0.006255658 0.001749047 0.004877073 0.056529443 0.012191057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.660004917871 -842.660031495865 -0.000026577994 -842.660031510688 -0.000000014823 -842.660031548745 -0.000000038057 -842.660031606612 -0.000000057867 -842.660031609479 -0.000000002868 -842.660031609533 -0.000000000054 -842.660031609618 -0.000000000085 -842.660031609599 0.000000000019 -842.660031610 9 8.384921379331e+02 -4.436840439928e+03 1.519862067695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V -18.808555 -18.807785 -18.728369 -9.987446 -9.982216 -9.972890 -9.961348 -9.920514 -9.916572 -9.915865 -9.912675 -9.912586 -9.912098 -9.911329 -9.910528 -9.910391 -9.909863 -9.909844 -9.893016 -0.986627 -0.983452 -0.921799 -0.785586 -0.782894 -0.721331 -0.705641 -0.686529 -0.679245 -0.667074 -0.649302 -0.590657 -0.578479 -0.555835 -0.547773 -0.520822 -0.508977 -0.486415 -0.469448 -0.457961 -0.445148 -0.433362 -0.424555 -0.410442 -0.406155 -0.395251 -0.388332 -0.379772 -0.376817 -0.376536 -0.361259 -0.349733 -0.340852 -0.340061 -0.330099 -0.329543 -0.325266 -0.308769 -0.305694 -0.292435 -0.290084 -0.273994 -0.261596 -0.230966 -0.217123 -0.203206 -0.201313 -0.189424 -0.103531 -0.050915 -0.040665 -0.038097 -0.003154 0.019704 0.031883 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0.24568 -0.37491 -0.83839 -0.42236 -1.32304 0.19559 -0.87778 -0.18744 0.24671 -0.77554 -0.01192 -0.05288 -0.07083 -0.18990 0.14870 -0.14905 -0.31221 -0.03135 -0.00902 -0.04788 -0.11179 0.01452 0.00193 -0.01150 -0.00696 -0.00203 -0.01191 -0.01033 -0.04731 0.02855 0.01176 0.06533 0.00569 -0.00422 -0.00944 0.00464 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94581 0.89990 0.96320 1.27104 1.19549 0.15482 0.45247 0.38813 1.13230 0.85945 0.94575 0.90394 1.15785 1.23922 1.06058 0.42003 0.46109 0.29102 1.13253 0.85919 0.97258 0.86726 1.33191 1.00267 1.03231 0.47169 0.33307 0.26294 1.17430 0.81385 0.74479 0.49423 0.91073 0.83986 0.87175 -0.04324 0.14089 -0.08889 1.17448 0.81381 0.77183 0.36823 0.85241 0.82043 0.84112 -0.01652 0.12410 -0.01442 1.17441 0.81394 0.75445 0.58049 0.91375 0.77915 0.90587 0.02207 0.20115 0.17883 1.17450 0.81396 0.78078 0.31038 0.78581 0.82367 0.90977 -0.07576 0.13006 -0.01672 1.17459 0.81372 0.78463 0.38815 0.92829 0.73273 0.81504 0.02622 0.14945 0.08464 1.17423 0.81409 0.73692 0.56133 0.89497 0.86502 0.90471 0.10414 0.26417 0.23362 1.17428 0.81410 0.74100 0.54870 0.93440 0.83552 0.88018 0.11001 0.22810 0.12405 1.17438 0.81393 0.75822 0.42384 0.91518 0.80786 0.87521 -0.13764 0.06634 -0.16375 1.17436 0.81385 0.75158 0.57670 0.90762 0.81198 0.90208 0.00218 0.22336 0.17334 1.17444 0.81387 0.75933 0.57111 0.92565 0.77303 0.88917 -0.00917 0.20368 0.17319 1.17439 0.81400 0.75288 0.56240 0.93765 0.79770 0.87276 0.13185 0.20309 0.12910 1.17441 0.81402 0.75476 0.55643 0.91734 0.79823 0.88725 0.05332 0.22874 0.20381 1.17441 0.81410 0.75448 0.53023 0.91212 0.80329 0.88931 -0.03747 0.21871 0.18094 1.17441 0.81413 0.75429 0.53333 0.93295 0.79948 0.87383 0.10669 0.18564 0.06501 1.17443 0.81415 0.75732 0.53172 0.93278 0.79190 0.87137 0.11624 0.17262 0.07428 1.17435 0.81431 0.74908 0.68960 0.79363 0.95499 0.88592 0.12735 0.18630 0.15905 0.50702 0.20700 0.50856 0.25175 0.51467 0.23956 0.51054 0.19826 0.50955 0.22426 0.51697 0.24818 0.51530 0.24748 0.51603 0.25771 0.51591 0.25495 0.51565 0.25392 0.48088 0.15272 0.51140 0.26109 0.51140 0.26111 0.51270 0.23984 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C 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 -0.262539 -0.471235 -0.266136 0.141742 0.264518 -0.324109 0.363544 0.102526 -0.553204 -0.390342 0.466420 -0.337058 -0.274309 -0.375815 -0.388310 -0.240121 -0.239752 -0.236819 -0.534579 0.285985 0.239690 0.245767 0.291193 0.266194 0.234847 0.237218 0.226254 0.229138 0.230429 0.366399 0.227516 0.227489 0.247462 0.00000 9.72552244e-01 -7.02034033e-01 -1.04891529e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4720 -1.7844 -2.6661 4.0500 -68.3098 -113.2662 -107.3311 -1.3216 6.7807 6.0444 27.9925 -16.9638 -11.0287 -1.3216 6.7807 6.0444 108.1239 69.8737 -74.8975 7.5371 33.3192 34.9674 5.1751 1.8536 -26.5762 -14.6697 -7990.8376 -443.7794 -886.0416 194.9289 80.6481 264.3267 -176.1262 -310.6940 -148.5543 -1890.9996 -1773.9791 -199.6790 44.6202 -118.9056 90.2543 0 -842.6600316 4.637E-9 9.542E-6 20.8117708,-12.6121758,-8.199595,-0.9825924,5.0413064,4.4938363 C01 [X(C16H14O3)] 0.9725522 -0.702034 -1.0489153 @ -0.000008600 -0.000001474 0.000005942 0.000010706 0.000001444 -0.000001588 0.000003005 -0.000011978 -0.000038173 0.000013370 -0.000006726 -0.000014513 -0.000003530 -0.000003032 -0.000011442 -0.000010323 -0.000002560 0.000006004 0.000017057 0.000001000 -0.000009660 -0.000007236 0.000026593 0.000060165 -0.000004224 0.000002957 0.000013684 -0.000000601 -0.000001339 -0.000000554 -0.000012341 0.000001953 -0.000002053 -0.000014458 -0.000008089 -0.000018049 0.000011074 -0.000003115 0.000014567 0.000003780 0.000000142 -0.000001976 -0.000001757 0.000004369 -0.000002520 -0.000003295 0.000000283 -0.000002320 0.000001978 0.000000193 0.000000773 0.000001297 0.000001337 -0.000002307 -0.000001069 -0.000005020 -0.000001212 0.000004281 0.000000600 -0.000001679 -0.000001391 -0.000003250 -0.000002702 0.000004244 -0.000000939 0.000001436 0.000001450 0.000007509 0.000001511 0.000000390 0.000002192 -0.000002432 0.000001040 0.000000208 0.000002144 0.000001539 0.000002414 -0.000000763 -0.000000624 -0.000000506 -0.000000212 -0.000001086 0.000002315 -0.000000854 -0.000000845 0.000001927 -0.000001332 -0.000002053 -0.000006342 0.000003689 -0.000000578 -0.000000964 0.000003793 -0.000001040 0.000000464 0.000001178 -0.000000159 -0.000002566 0.000001457 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,13,10,6,12,9,11,7,4,8,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1;s3s4;s5s7;s6s7;;s8;s11s12;s11;s11;s14;s15;s16s17;s1;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000265720 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,13,10,6,12,9,11,7,4,8,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1;s3s4;s5s7;s6s7;;s8;s11s12;s11;s11;s14;s15;s16s17;s1;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24346.inp" -scrdir="/scratch/" chk=000265720-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 000265720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000137 0.000034 0.108640 0.030065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.552943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.8262171962 218 512 218 67 67 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,13,10,6,12,9,11,7,4,8,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1;s3s4;s5s7;s6s7;;s8;s11s12;s11;s11;s14;s15;s16s17;s1;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.795459 0.000000 6.414135 4.334276 0.000000 4.263026 2.460289 2.400678 0.000000 3.682203 1.408739 3.753606 1.432054 0.000000 3.741951 3.725219 2.745736 1.422912 2.423805 0.000000 1.396689 3.725664 5.035718 2.870182 2.450885 2.425912 0.000000 5.766216 3.063740 1.281157 1.507212 2.641520 2.483139 4.370906 0.000000 2.371749 2.425699 4.873105 2.477141 1.410381 2.793121 1.412873 3.909675 0.000000 2.497684 4.244269 4.145889 2.491609 2.835825 1.403147 1.419827 3.813074 2.451824 0.000000 9.212783 4.884932 4.293767 5.141917 5.567074 6.348591 7.881552 3.879174 6.969531 7.616982 0.000000 6.717524 2.865041 2.404271 2.601363 3.151649 3.856152 5.363959 1.484611 4.559577 5.083788 2.541688 0.000000 8.051918 4.159213 2.829372 3.851646 4.521365 4.960756 6.682213 2.477659 5.927661 6.276273 1.468195 1.371306 0.000000 9.281753 4.612936 5.269721 5.544735 5.605942 6.890070 8.038647 4.557797 6.937663 8.024474 1.427212 3.076801 2.546995 0.000000 10.508170 6.297417 5.070210 6.338589 6.906925 7.431718 9.151304 4.953819 8.316361 8.762216 1.425712 3.790765 2.489303 2.447147 0.000000 10.586968 5.842430 6.620510 6.943676 6.932117 8.296261 9.378433 5.959729 8.224769 9.416682 2.464150 4.481683 3.827766 1.407618 2.819361 0.000000 11.680479 7.250213 6.467149 7.596626 8.024546 8.755159 10.351557 6.272123 9.420395 10.056437 2.470082 5.003546 3.795062 2.828547 1.410266 2.447594 0.000000 11.721197 7.061453 7.139462 7.862216 8.040365 9.141046 10.458035 6.701129 9.384992 10.353743 2.854244 5.286682 4.321601 2.451500 2.445738 1.417599 1.414145 0.000000 1.468136 6.130428 7.041012 5.177643 4.900954 4.296381 2.451844 6.621547 3.718944 2.895274 10.285795 7.750206 9.029258 10.488250 11.515270 11.830129 12.752892 12.901698 0.000000 4.660515 4.591899 2.296048 2.139193 3.400491 1.095338 3.429077 2.581439 3.887997 2.175802 6.391008 4.064382 4.936613 7.138985 7.312771 8.540391 8.690082 9.239106 4.980544 0.000000 2.543907 2.673100 5.873799 3.476354 2.190143 3.889636 2.160394 4.823596 1.096765 3.434492 7.512401 5.252694 6.618728 7.282060 8.905131 8.479244 9.911436 9.727319 4.009525 4.984659 0.000000 2.799941 5.337206 4.742160 3.469707 3.928644 2.166918 2.198814 4.648764 3.452197 1.093039 8.514516 6.010339 7.125735 9.011619 9.590198 10.412480 10.920687 11.296895 2.604410 2.506923 4.347249 0.000000 6.468855 2.057744 3.354125 2.776627 2.787312 4.179804 5.199880 2.209657 4.161414 5.215317 2.850158 1.091082 2.161587 2.844339 4.249928 4.213213 5.269600 5.259460 7.646930 4.636138 4.662543 6.235442 0.000000 8.389272 4.965066 2.437149 4.126644 5.071130 4.986121 6.994824 2.624664 6.436382 6.371532 2.194739 2.104432 1.100313 3.502695 2.659683 4.658778 4.068418 4.891006 9.224497 4.719258 7.242659 7.097194 3.099724 0.000000 8.431320 3.674688 5.169930 4.968718 4.798687 6.370757 7.249193 4.238473 6.064590 7.388281 2.187630 2.791222 2.787581 1.095345 3.443755 2.168536 3.923859 3.440379 9.698324 6.773838 6.315247 8.421211 2.192472 3.869952 0.000000 10.676995 6.786893 4.787322 6.426714 7.198529 7.361032 9.292007 4.952856 8.601781 8.739719 2.179067 4.051649 2.680599 3.440211 1.096942 3.916300 2.176300 3.439700 11.574000 7.081793 9.296180 9.476425 4.738249 2.379299 4.350277 0.000000 10.818576 6.024067 7.428044 7.459343 7.245271 8.855421 9.690190 6.639718 8.447775 9.879596 3.454725 5.158021 4.715268 2.171827 3.915218 1.095858 3.440096 2.180308 12.129416 9.209095 8.563146 10.914320 4.682834 5.629046 2.493112 5.012157 0.000000 12.656043 8.304820 7.178859 8.510321 9.024439 9.603101 11.309171 7.127761 10.428328 10.937287 3.459358 5.945435 4.663929 3.924084 2.175209 3.442343 1.095541 2.180102 13.685032 9.449221 10.955682 11.758221 6.299040 4.742333 5.019399 2.504608 4.347718 0.000000 12.721698 8.009380 8.233617 8.928065 9.048443 10.221615 11.480993 7.790380 10.370343 11.418942 3.949947 6.365529 5.417252 3.443150 3.439944 2.184118 2.181959 1.095706 13.929750 10.333197 10.657089 12.373154 6.283126 5.965796 4.342475 4.346522 2.512222 2.514950 0.000000 4.690769 0.989676 5.303577 3.285298 1.982653 4.406429 3.858204 4.041306 2.449449 4.666295 5.656863 3.816751 5.067534 5.189757 7.081451 6.298751 7.933573 7.600172 6.114839 5.363291 2.263112 5.743999 2.918327 5.920526 4.161593 7.646819 6.317191 9.009876 8.482375 0.000000 2.133222 6.411196 6.907306 5.228394 5.130295 4.224797 2.774110 6.600390 4.086045 2.880850 10.325917 7.797274 9.029645 10.608722 11.509698 11.967308 12.776247 12.990435 1.106453 4.779695 4.505508 2.399192 7.780265 9.152075 9.867222 11.511290 12.316867 13.679183 14.032236 6.487466 0.000000 2.133743 6.414661 6.903837 5.231309 5.133722 4.226236 2.775766 6.603012 4.088963 2.881356 10.335272 7.806461 9.035184 10.626485 11.513745 11.986329 12.782909 13.003968 1.106476 4.780064 4.508436 2.397401 7.796188 9.150827 9.890438 11.509186 12.341111 13.682460 14.046933 6.488739 1.810443 0.000000 2.049342 6.842568 8.104412 6.152686 5.716726 5.359198 3.324484 7.625119 4.420699 3.966098 11.205904 8.686356 9.993813 11.321729 12.470271 12.633882 13.675927 13.756161 1.099472 6.075080 4.467828 3.698536 8.498330 10.242058 10.479879 12.574539 12.865732 14.631567 14.763570 6.690665 1.805157 1.805023 0.000000 C16H14O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,14,15,13,10,6,12,9,11,7,4,8,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1;s3s4;s5s7;s6s7;;s8;s11s12;s11;s11;s14;s15;s16s17;s1;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2852723 0.1278552 0.1163810 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= 10153 NPrTT= 52444 LenC2= 8300 LenP2D= 26802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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 -842.371100528155 -842.347003539496 0.024096988659 -842.513649166615 -0.166645627119 -840.547732191713 1.965916974902 -842.468156224381 -1.920424032668 -842.640322519425 -0.172166295044 -842.654444595626 -0.014122076201 -842.659235182289 -0.004790586663 -842.659911496828 -0.000676314538 -842.659936946558 -0.000025449730 -842.659939529565 -0.000002583008 -842.660013850099 -0.000074320534 -842.660013690718 0.000000159381 -842.660014027362 -0.000000336644 -842.660014104018 -0.000000076656 -842.660014132337 -0.000000028319 -842.660014133637 -0.000000001300 -842.660014133736 -0.000000000099 -842.660014133713 0.000000000023 -842.660014133749 -0.000000000036 -842.660014134 20 8.384922768521e+02 -4.436840700893e+03 1.519862192711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185833. 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= 23871 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= 1.01D-14 1.00D-09 XBig12= 1.28D+03 2.94D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.20D+02 2.66D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 9.44D-01 9.92D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 5.29D-04 3.33D-03. 80 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.11D-07 3.31D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 7.01D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.70D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-15 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.437 6.514 186.605 0.563 -0.343 75.925 717.823 7.759 432.942 1.608 -0.922 112.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1899.700S Sun Mar 4 21:04:50 2018 -18.80855 -18.80778 -18.72837 -9.98743 -9.98221 -9.97289 -9.96135 -9.92052 -9.91656 -9.91586 -9.91267 -9.91259 -9.91209 -9.91133 -9.91053 -9.91040 -9.90987 -9.90985 -9.89302 -0.98662 -0.98345 -0.92180 -0.78557 -0.78290 -0.72133 -0.70564 -0.68653 -0.67925 -0.66707 -0.64930 -0.59066 -0.57848 -0.55583 -0.54777 -0.52082 -0.50897 -0.48641 -0.46945 -0.45796 -0.44515 -0.43336 -0.42455 -0.41044 -0.40616 -0.39525 -0.38833 -0.37977 -0.37681 -0.37653 -0.36126 -0.34973 -0.34085 -0.34006 -0.33010 -0.32954 -0.32526 -0.30877 -0.30570 -0.29243 -0.29008 -0.27399 -0.26160 -0.23097 -0.21712 -0.20320 -0.20132 -0.18943 -0.10353 -0.05091 -0.04067 -0.03810 -0.00315 0.01971 0.03189 0.04542 0.08266 0.08358 0.09394 0.10645 0.11877 0.12112 0.12811 0.13004 0.13505 0.13778 0.15009 0.15969 0.16467 0.16763 0.17144 0.18418 0.19594 0.19964 0.20925 0.21525 0.22156 0.22696 0.23154 0.24445 0.25720 0.26149 0.26224 0.26571 0.27250 0.28072 0.28941 0.29291 0.29701 0.29865 0.30684 0.31540 0.32413 0.33422 0.33448 0.34148 0.34786 0.35560 0.36147 0.36250 0.36945 0.37704 0.37778 0.38441 0.39251 0.39431 0.40050 0.40147 0.40543 0.40674 0.42149 0.42351 0.42482 0.43052 0.44396 0.45910 0.46826 0.47897 0.48010 0.49058 0.49908 0.51790 0.52188 0.53018 0.55773 0.56838 0.57789 0.58485 0.60529 0.61206 0.62365 0.64482 0.66260 0.67661 0.69384 0.69941 0.70040 0.71704 0.73321 0.74459 0.77156 0.77235 0.79877 0.82866 0.83622 0.85991 0.87166 0.88999 0.90858 0.91145 0.92182 0.94661 0.96737 0.98092 0.99257 1.01255 1.02485 1.03735 1.03948 1.04738 1.07547 1.09782 1.10960 1.12300 1.13502 1.14557 1.17224 1.18644 1.20891 1.25477 1.26296 1.29359 1.33023 1.41586 1.44366 1.46414 1.55626 1.69533 1.72331 1.78456 22.24646 22.38870 22.49275 22.50165 22.51707 22.55001 22.56290 22.57505 22.61350 22.65502 22.68486 22.70393 22.71807 22.76337 22.77972 22.79433 41.50630 41.54546 41.57128 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C 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 -0.262557 -0.471298 -0.266099 0.141864 0.264645 -0.324128 0.363475 0.102378 -0.553281 -0.390329 0.466447 -0.337041 -0.274341 -0.375827 -0.388317 -0.240181 -0.239740 -0.236789 -0.534558 0.286015 0.239715 0.245766 0.291247 0.266188 0.234834 0.237229 0.226288 0.229135 0.230425 0.366396 0.227519 0.227474 0.247448 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 19 O O O C C C C C C C C C C C C C C C C -0.262557 -0.104902 -0.266099 0.141864 0.264645 -0.038113 0.363475 0.102378 -0.313566 -0.144564 0.466447 -0.045794 -0.008154 -0.140993 -0.151088 -0.013894 -0.010605 -0.006363 0.167884 0.00000 9.43087231e-01 -1.28428693e+00 5.36069588e-03 4.11436543e+02 6.51419120e+00 1.86605109e+02 5.62741819e-01 -3.43456927e-01 7.59251475e+01 -3.6462 -0.0011 -0.0008 0.0004 2.4180 5.8788 15.2705 25.8069 47.8752 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 14.6246 25.7230 47.8519 74.7662 89.0775 104.6045 138.1706 155.6877 195.6812 215.7636 227.0047 234.3363 274.2838 300.3908 309.6929 361.5123 371.5810 381.8507 403.5796 454.0037 473.3589 494.5204 541.1039 554.9716 586.9233 596.2501 615.7106 616.9873 663.8192 695.1366 711.2019 739.2763 771.8967 777.9389 818.7226 837.8150 849.3402 873.1799 910.9048 911.9702 934.7418 980.9176 987.8791 991.8695 996.4624 1002.2271 1024.1971 1026.6951 1039.7824 1083.2990 1094.6399 1113.1731 1144.5773 1158.1486 1173.0850 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