Gaussian 09 GINC-KIMIK2033 CBGUSER 000295652 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13043.inp" -scrdir="/scratch/" chk=000295652.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 8 23 3 4 9 5 7 6 8 6 10 13 11 16 14 15 17 18 19 12 20 12 21 22 1.4382 0.9816 1.4027 1.4098 1.4663 1.4389 1.4129 1.3906 1.4914 1.4331 1.4109 1.0701 1.3807 1.0843 1.1102 1.1076 1.1046 1.1111 1.1037 1.3813 1.0873 1.4231 1.0891 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 1 1 1 4 4 14 2 2 2 17 17 18 5 5 12 7 7 12 10 10 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 23 4 9 9 5 7 7 6 8 8 6 10 10 5 13 13 11 16 16 4 14 15 14 15 15 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 110.0474 108.5412 125.6812 125.7568 107.3068 130.9974 121.6957 109.2005 122.8307 127.9581 107.3081 119.092 133.5998 107.6429 127.0002 125.3566 117.3375 120.7654 121.8968 111.9057 102.6645 108.8301 112.4114 111.435 109.1993 110.8409 110.546 110.9068 108.3302 108.445 107.6647 118.8223 119.607 121.5707 121.6557 119.9905 118.3538 121.3967 120.232 118.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 4 4 9 9 3 3 9 9 3 3 3 4 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 2 6 6 6 3 3 10 10 3 3 6 6 3 3 16 16 5 5 20 20 7 7 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 3 3 3 3 4 4 4 4 9 9 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 14 15 5 7 5 7 6 8 6 8 17 18 19 17 18 19 6 10 6 10 11 16 11 16 5 13 5 13 1 14 15 1 14 15 4 13 4 13 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -56.3127 -177.0784 67.2798 0.1574 -179.9808 178.5739 -1.5643 -0.0383 -178.9362 -178.4533 2.6488 81.2849 -158.5795 -39.2342 -100.5652 19.5704 138.9157 -0.2149 179.8039 179.9076 -0.0735 -179.8108 0.001 0.0341 179.8459 -0.0974 -179.8979 178.728 -1.0724 -54.4609 60.4647 -176.5745 126.8592 -118.2152 4.7456 0.1924 179.997 -179.8304 -0.0258 0.0775 -179.9188 -179.8976 0.1061 -0.0005 179.951 -179.8101 0.1414 -0.0461 179.9897 179.9501 -0.0141 0.0069 179.9717 -179.9454 0.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4249 LenP2D= 15095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.39D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00820 0.00977 0.01240 0.01527 0.01727 0.01753 0.01879 0.01955 0.02013 0.02071 0.02134 0.02149 0.02210 0.02641 0.03879 0.06591 0.07176 0.07428 0.07692 0.12098 0.13714 0.14402 0.15972 0.16000 0.16000 0.16001 0.16011 0.16079 0.16197 0.17698 0.21998 0.22161 0.22742 0.23956 0.24373 0.24709 0.25030 0.25329 0.32227 0.32547 0.32813 0.32949 0.33188 0.33300 0.34930 0.35071 0.35167 0.35357 0.35582 0.36317 0.37234 0.37690 0.39445 0.41089 0.41229 0.42706 0.43220 0.43467 0.46337 0.47469 0.48120 0.52212 RFO step: Lambda=-1.35323290D-07. 1 2 0.00079516 0.00000037 0.00000030 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.81148 1.87387 2.64702 2.66907 2.77145 2.72728 2.67168 2.64416 2.83105 2.73004 2.68394 2.05835 2.66383 2.06980 2.08657 2.09220 2.09110 2.08057 2.08722 2.66079 2.07075 2.69709 2.07087 2.07057 1.88561 1.89575 2.18493 2.20234 1.88341 2.26851 2.13127 1.90402 2.13435 2.24480 1.86271 2.07858 2.34188 1.87885 2.18662 2.21769 2.05064 2.12602 2.10650 1.97741 1.79930 1.93384 1.96211 1.89892 1.88944 1.94570 1.90657 1.91803 1.91339 1.89494 1.88417 2.07617 2.10322 2.10380 2.11697 2.08370 2.08251 2.11274 2.09116 2.07929 -0.93392 -3.05919 1.20603 -0.00475 3.13868 -3.12782 0.01561 0.00738 -3.12847 3.13022 -0.00564 1.34532 -2.82058 -0.75650 -1.77453 0.34276 2.40684 0.00048 -3.13883 3.14041 0.00110 3.13850 -0.01128 -0.00102 3.13238 -0.00698 -3.14083 3.12840 -0.00545 -1.08467 0.94671 3.03932 2.06387 -2.18795 -0.09533 0.00399 3.13765 -3.14039 -0.00672 -0.00022 3.14145 -3.13877 0.00290 0.00010 3.13894 -3.13340 0.00544 -0.00067 -3.14090 3.14085 0.00062 0.00075 3.14099 -3.13809 0.00215 -0.00009 0.00008 -0.00001 -0.00004 0.00002 -0.00005 0.00001 0.00000 0.00002 0.00005 0.00002 0.00005 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00009 -0.00016 0.00015 -0.00009 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00031 -0.00014 -0.00006 -0.00038 0.00001 -0.00034 0.00005 0.00000 -0.00003 -0.00004 -0.00007 0.00010 0.00013 0.00006 0.00014 0.00018 0.00010 0.00060 0.00034 0.00025 -0.00001 -0.00041 -0.00026 0.00003 0.00018 0.00037 -0.00002 0.00041 0.00001 0.00068 0.00047 0.00038 0.00064 0.00043 0.00034 -0.00059 -0.00019 -0.00028 0.00013 -0.00003 0.00012 -0.00038 -0.00022 0.00001 0.00006 -0.00014 -0.00010 0.00007 0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00010 -0.00011 -0.00008 0.00015 -0.00005 -0.00003 0.00004 -0.00012 0.00004 -0.00001 -0.00004 0.00005 0.00003 0.00010 -0.00014 0.00008 0.00005 0.00007 -0.00001 0.00006 -0.00003 -0.00008 0.00005 0.00015 0.00002 0.00000 -0.00010 -0.00002 0.00006 -0.00002 0.00003 -0.00008 0.00005 0.00004 -0.00009 0.00005 0.00003 0.00005 -0.00008 -0.00008 0.00014 -0.00006 -0.00007 -0.00007 0.00013 -0.00005 0.00031 -0.00015 0.00008 -0.00025 0.00009 -0.00007 0.00008 -0.00001 -0.00026 -0.00006 0.00032 -0.00009 -0.00012 0.00021 0.00002 0.00009 -0.00011 0.00004 0.00014 -0.00018 0.00174 0.00147 0.00126 -0.00054 -0.00044 -0.00111 -0.00100 0.00028 0.00063 0.00085 0.00121 -0.00011 -0.00043 0.00001 -0.00078 -0.00109 -0.00065 0.00060 0.00033 0.00050 0.00023 -0.00032 -0.00018 -0.00020 -0.00006 0.00010 0.00034 -0.00029 -0.00005 -0.00173 -0.00131 -0.00132 -0.00130 -0.00089 -0.00089 -0.00043 -0.00067 -0.00010 -0.00035 -0.00015 0.00010 -0.00050 -0.00025 0.00008 0.00010 -0.00005 -0.00004 0.00004 0.00009 -0.00021 -0.00016 -0.00001 -0.00006 -0.00002 -0.00007 -0.00010 0.00010 -0.00003 -0.00002 0.00002 -0.00010 0.00006 0.00000 0.00000 0.00006 0.00006 0.00010 -0.00010 0.00007 0.00002 0.00007 0.00000 0.00004 -0.00003 -0.00006 0.00005 0.00015 0.00003 0.00001 -0.00014 -0.00001 0.00004 -0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00007 0.00004 0.00002 0.00004 -0.00006 -0.00005 0.00013 -0.00008 -0.00005 -0.00008 0.00013 0.00004 0.00015 0.00000 -0.00001 -0.00020 0.00003 -0.00006 0.00006 0.00000 -0.00023 -0.00004 0.00027 -0.00007 -0.00012 0.00019 0.00002 0.00010 -0.00012 0.00002 0.00015 -0.00017 0.00143 0.00133 0.00120 -0.00092 -0.00043 -0.00145 -0.00095 0.00028 0.00060 0.00082 0.00114 -0.00002 -0.00030 0.00007 -0.00064 -0.00092 -0.00055 0.00119 0.00067 0.00074 0.00022 -0.00073 -0.00044 -0.00017 0.00012 0.00047 0.00031 0.00012 -0.00003 -0.00106 -0.00084 -0.00094 -0.00067 -0.00046 -0.00055 -0.00102 -0.00086 -0.00038 -0.00022 -0.00018 0.00023 -0.00088 -0.00047 0.00009 0.00015 -0.00020 -0.00014 0.00011 0.00017 -0.00030 -0.00024 -0.00006 -0.00012 -0.00012 -0.00018 2.81138 1.87397 2.64699 2.66905 2.77147 2.72718 2.67175 2.64416 2.83105 2.73009 2.68400 2.05845 2.66373 2.06988 2.08659 2.09227 2.09110 2.08061 2.08719 2.66073 2.07080 2.69724 2.07090 2.07058 1.88547 1.89574 2.18497 2.20232 1.88343 2.26845 2.13130 1.90405 2.13428 2.24484 1.86273 2.07863 2.34182 1.87879 2.18675 2.21761 2.05059 2.12593 2.10663 1.97745 1.79945 1.93385 1.96210 1.89872 1.88948 1.94564 1.90663 1.91803 1.91316 1.89491 1.88444 2.07610 2.10309 2.10399 2.11699 2.08380 2.08239 2.11275 2.09131 2.07912 -0.93249 -3.05786 1.20723 -0.00567 3.13826 -3.12927 0.01466 0.00766 -3.12787 3.13103 -0.00450 1.34530 -2.82088 -0.75643 -1.77517 0.34184 2.40629 0.00167 -3.13816 3.14115 0.00132 3.13777 -0.01171 -0.00119 3.13250 -0.00651 -3.14052 3.12852 -0.00548 -1.08572 0.94586 3.03838 2.06320 -2.18840 -0.09588 0.00297 3.13680 -3.14077 -0.00693 -0.00040 -3.14151 -3.13965 0.00243 0.00020 3.13909 -3.13359 0.00530 -0.00056 -3.14073 3.14054 0.00037 0.00068 3.14086 -3.13821 0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000021 0.003679 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.668295e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 8 23 3 4 9 5 7 6 8 6 10 13 11 16 14 15 17 18 19 12 20 12 21 22 1.4878 0.9916 1.4007 1.4124 1.4666 1.4432 1.4138 1.3992 1.4981 1.4447 1.4203 1.0892 1.4096 1.0953 1.1042 1.1071 1.1066 1.101 1.1045 1.408 1.0958 1.4272 1.0959 1.0957 -DE/DX = -0.0001|-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 = 0.0001|-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 8 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 1 1 1 4 4 14 2 2 2 17 17 18 5 5 12 7 7 12 10 10 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 23 4 9 9 5 7 7 6 8 8 6 10 10 5 13 13 11 16 16 4 14 15 14 15 15 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 108.0375 108.6186 125.1872 126.1848 107.9115 129.9758 122.1126 109.0925 122.2892 128.6173 106.7256 119.0941 134.1801 107.6501 125.2842 127.0641 117.4931 121.8117 120.6935 113.2972 103.0922 110.8011 112.4208 108.8 108.2571 111.4804 109.2384 109.8952 109.6292 108.5723 107.955 118.9556 120.5054 120.5391 121.2937 119.3872 119.3189 121.0509 119.8146 119.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 4 4 9 9 3 3 9 9 3 3 3 4 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 2 6 6 6 3 3 10 10 3 3 6 6 3 3 16 16 5 5 20 20 7 7 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 8 8 8 3 3 3 3 4 4 4 4 9 9 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 14 15 5 7 5 7 6 8 6 8 17 18 19 17 18 19 6 10 6 10 11 16 11 16 5 13 5 13 1 14 15 1 14 15 4 13 4 13 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 -53.5099 -175.2786 69.1004 -0.2722 179.8332 -179.211 0.8945 0.4229 -179.2483 179.3483 -0.3229 77.0809 -161.6076 -43.3442 -101.6731 19.6385 137.9018 0.0275 -179.8418 179.9322 0.0628 179.823 -0.6461 -0.0586 179.4723 -0.4001 -179.9564 179.2441 -0.3121 -62.1467 54.2422 174.1403 118.2509 -125.3601 -5.4621 0.2283 179.7744 -179.9309 -0.3848 -0.0127 -180.0084 -179.8382 0.1661 0.006 179.8479 -179.5304 0.3115 -0.0385 -179.9604 179.9572 0.0353 0.0428 179.9653 -179.7991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023794 0.000000 4.297863 1.402715 0.000000 2.427590 1.409849 2.283198 0.000000 4.586029 2.288860 1.438890 2.279385 0.000000 3.612651 2.282742 2.313281 1.390580 1.433131 0.000000 5.498469 2.562073 1.412895 3.673070 2.490579 3.661497 0.000000 1.438235 2.547896 3.710932 1.491375 3.738849 2.590199 5.051087 0.000000 3.050659 1.466282 2.552826 2.560004 3.713716 3.699272 3.187440 3.076396 0.000000 5.958751 3.616368 2.456629 3.674622 1.410859 2.614024 2.867380 5.105421 4.967872 0.000000 6.636314 3.745188 2.386315 4.613563 2.802980 4.206454 1.380742 6.078177 4.549023 2.445732 0.000000 6.832651 4.156445 2.776805 4.616322 2.403688 3.801136 2.448305 6.102747 5.283787 1.381342 1.423121 0.000000 4.059764 3.319653 3.346537 2.206796 2.230221 1.070111 4.643528 2.969404 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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 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 -18.76529 -14.04462 -9.95697 -9.93356 -9.92933 -9.92854 -9.89786 -9.89576 -9.89306 -9.89244 -9.88830 -9.88674 -0.94846 -0.89976 -0.76697 -0.72890 -0.68314 -0.67111 -0.62586 -0.61359 -0.54574 -0.53032 -0.50968 -0.47424 -0.45942 -0.42562 -0.42000 -0.41101 -0.39576 -0.38650 -0.37908 -0.37243 -0.36204 -0.34417 -0.34164 -0.31344 -0.29089 -0.28591 -0.28090 -0.24356 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13230 0.85954 0.94363 0.89240 1.25443 1.23413 0.97057 0.49340 0.46368 0.18950 1.15915 0.83107 0.82079 0.72132 0.97161 0.96856 1.15107 0.09171 0.08100 0.41245 1.17432 0.81393 0.75957 0.31776 0.83074 0.93626 0.83253 -0.02362 -0.06377 0.20760 1.17435 0.81414 0.76119 0.28981 0.91343 0.82714 0.84007 -0.12582 -0.08328 0.23801 1.17430 0.81396 0.75531 0.38513 0.93149 0.89583 0.80623 -0.10743 -0.18100 0.21939 1.17425 0.81409 0.73899 0.55931 0.89419 0.94281 0.82666 0.09969 0.23997 0.28594 1.17430 0.81411 0.74837 0.50653 0.91612 0.93878 0.79687 0.03038 0.17289 0.25929 1.17433 0.81419 0.73961 0.65474 0.86772 0.92519 0.82891 0.11210 0.22508 0.13023 1.17420 0.81440 0.73045 0.72648 0.95065 0.79790 0.95516 0.20827 0.10332 0.21534 1.17434 0.81405 0.75120 0.53437 0.91890 0.94579 0.77040 0.06975 0.19463 0.24538 1.17438 0.81414 0.75367 0.51909 0.93062 0.91970 0.77130 0.06845 0.02245 0.25114 1.17436 0.81415 0.75256 0.51143 0.93816 0.91045 0.77872 0.13759 -0.01986 0.25391 0.52186 0.20528 0.51189 0.26431 0.51457 0.26388 0.52032 0.24055 0.51173 0.25430 0.49935 0.20912 0.51124 0.25875 0.51999 0.23855 0.51936 0.25676 0.52010 0.25594 0.49103 0.16421 0.6060 0.3334 -0.3343 0.7682 -72.9310 -61.6985 -72.1264 -2.6682 0.3738 0.4517 -4.0124 7.2202 -3.2077 -2.6682 0.3738 0.4517 -75.1175 -11.4254 -16.3388 -5.7420 -19.3235 -4.3050 13.2470 -2.2959 -2.8148 3.9892 -2228.5150 -610.3241 -119.2468 -92.7382 13.7829 -29.6835 7.9700 -32.1787 19.4050 -427.2654 -353.5993 -141.2931 13.1376 -0.3570 -10.6288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.136851 0.000000 4.382844 1.400742 0.000000 2.494171 1.412412 2.284792 0.000000 4.642671 2.299654 1.443215 2.295808 0.000000 3.638303 2.290332 2.317329 1.399231 1.444673 0.000000 5.583667 2.550591 1.413794 3.671942 2.500197 3.671055 0.000000 1.487769 2.549505 3.715257 1.498129 3.764759 2.611286 5.047518 0.000000 3.234991 1.466586 2.545691 2.567427 3.721395 3.710135 3.156326 3.079681 0.000000 6.013380 3.633499 2.468490 3.701880 1.420280 2.638976 2.885701 5.144692 4.977757 0.000000 6.737368 3.766741 2.413697 4.646681 2.831871 4.244601 1.409636 6.113672 4.549940 2.468330 0.000000 6.919067 4.184888 2.803859 4.659943 2.436405 3.848189 2.472678 6.154967 5.295577 1.408030 1.427239 0.000000 4.033130 3.338805 3.376572 2.214724 2.273837 1.089234 4.685053 2.976748 4.711426 3.094592 5.094462 4.455050 0.000000 2.043737 2.862192 4.124027 2.173799 4.379134 3.365550 5.350205 1.104165 3.014109 5.765931 6.504497 6.679240 3.789348 0.000000 2.146891 3.438450 4.404925 2.130543 4.104588 2.730486 5.799621 1.107146 4.155333 5.367878 6.718601 6.540075 2.664493 1.791901 0.000000 5.812268 2.894621 2.197958 4.222889 3.499219 4.512769 1.095293 5.437552 2.960249 3.980933 2.182421 3.466448 5.574133 5.597367 6.319718 0.000000 4.012691 2.136328 3.003433 3.186767 4.202968 4.267441 3.407916 3.632885 1.106564 5.382881 4.770655 5.600018 5.254651 3.260477 4.662496 3.070816 0.000000 2.438320 2.104076 3.406010 2.690871 4.374469 4.024948 4.183906 2.645923 1.100989 5.722298 5.556437 6.198898 4.894834 2.513173 3.750695 4.021548 1.804217 0.000000 3.883175 2.115016 2.771354 3.361244 4.093753 4.343258 2.966766 3.989423 1.104510 5.194329 4.346494 5.281585 5.382886 4.049529 5.057756 2.514679 1.795264 1.783778 0.000000 6.521494 4.490085 3.469325 4.268645 2.190434 2.984757 3.981456 5.595414 5.901535 1.095792 3.462540 2.179745 3.050228 6.282701 5.608682 5.076658 6.323712 6.555746 6.188362 0.000000 7.687853 4.695884 3.411720 5.683201 3.927515 5.338673 2.168880 7.126792 5.276852 3.451069 1.095858 2.183954 6.187239 7.465023 7.777486 2.506511 5.406706 6.319756 4.921660 4.354730 0.000000 7.965937 5.279784 3.899303 5.703022 3.432607 4.784915 3.453158 7.189727 6.379553 2.171917 2.181810 1.095698 5.254180 7.731536 7.507596 4.355797 6.655396 7.291384 6.322927 2.509615 2.497302 0.000000 0.991611 3.316936 4.363519 2.634119 4.478529 3.511255 5.554895 2.027403 3.639799 5.757784 6.599788 6.686383 3.832655 2.872027 2.459929 5.872625 4.566335 2.997080 4.104383 6.204340 7.557318 7.689803 0.000000 2.1717389 0.6240771 0.5042645 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4245 LenP2D= 15041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.91D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.734341959513 -516.769325432637 -0.034983473125 -516.904735926672 -0.135410494034 -516.925992185705 -0.021256259033 -516.947021203398 -0.021029017693 -516.948569386038 -0.001548182640 -516.948589228124 -0.000019842086 -516.948614061219 -0.000024833095 -516.948592766971 0.000021294248 -516.948592789579 -0.000000022608 -516.948593022281 -0.000000232702 -516.948593066611 -0.000000044330 -516.948593081211 -0.000000014600 -516.948593081646 -0.000000000435 -516.948593081683 -0.000000000037 -516.948593081698 -0.000000000015 -516.948593082 16 5.147634062817e+02 -2.539138718822e+03 8.397895096823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38428045e-01 1.31171634e-01 -1.31507706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019378788 0.017033311 -0.016138710 0.001782121 0.002515295 -0.003423314 0.004319478 -0.002714546 0.001069492 -0.001082920 -0.004354677 0.003118382 0.000344582 0.004624343 0.000180193 -0.003896746 0.005644239 -0.000963052 0.022214932 0.004930930 0.001015470 -0.000084324 -0.002665686 0.013042947 0.005624214 0.004073037 0.001998474 0.010808027 -0.010885935 0.001264191 -0.019073491 -0.005942933 -0.001422479 -0.015271494 0.008560966 -0.001625242 0.005548907 -0.012870821 0.001231853 -0.002160363 -0.004279746 -0.000089534 -0.005866603 -0.001815893 0.005817661 -0.000500290 0.007809437 -0.000161452 -0.000988393 0.001688141 0.001130698 -0.006630515 -0.002682016 0.001332402 -0.001736710 -0.001043587 -0.000379520 -0.002184224 -0.005696732 0.000112170 -0.003332347 0.003400715 -0.000353655 -0.004976779 -0.002292558 -0.000237522 -0.002235853 -0.003035284 -0.006519451 0.022214932 0.006949383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.953852083262 -516.953859871922 -0.000007788660 -516.953859758179 0.000000113743 -516.953859959809 -0.000000201631 -516.953859974671 -0.000000014862 -516.953859979241 -0.000000004570 -516.953859979294 -0.000000000053 -516.953859979292 0.000000000002 -516.953859979302 -0.000000000010 -516.953859979 9 5.143718270279e+02 -2.528129648248e+03 8.344946321458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 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 -18.766008 -14.045736 -9.957904 -9.937714 -9.933400 -9.932047 -9.902578 -9.901995 -9.898698 -9.898692 -9.894251 -9.893582 -0.930499 -0.900540 -0.763555 -0.728838 -0.684238 -0.668461 -0.627283 -0.612513 -0.544517 -0.530320 -0.506867 -0.470063 -0.457514 -0.424666 -0.419704 -0.407553 -0.394374 -0.385379 -0.376233 -0.370949 -0.362512 -0.345960 -0.342553 -0.313841 -0.294611 -0.288639 -0.282154 -0.243091 -0.230105 -0.195375 -0.179363 -0.048459 -0.010533 0.013333 0.055047 0.083015 0.086807 0.100886 0.115460 0.118239 0.125978 0.129098 0.134445 0.136689 0.143307 0.153709 0.164735 0.184193 0.186323 0.207548 0.214014 0.215982 0.237465 0.246112 0.247242 0.266132 0.273130 0.286673 0.295191 0.307051 0.317976 0.333795 0.336708 0.355363 0.358325 0.362826 0.370351 0.376821 0.387608 0.393192 0.404052 0.408760 0.414662 0.433743 0.441270 0.453547 0.461303 0.478668 0.487649 0.511080 0.524094 0.562239 0.588193 0.614848 0.618683 0.640920 0.648743 0.676836 0.697102 0.716510 0.738135 0.756701 0.763458 0.826358 0.893906 0.899097 0.908317 0.932509 0.945001 0.971398 0.983026 1.011848 1.026636 1.056559 1.066691 1.095682 1.098019 1.120645 1.139681 1.168569 1.180650 1.227580 1.290846 1.294084 1.330337 1.457163 1.514805 1.640104 22.298422 22.457965 22.538137 22.558771 22.584106 22.603073 22.662912 22.685222 22.743574 22.788952 31.534600 41.470406 29.119149 22.045550 15.958903 15.956052 15.957224 15.953651 15.955095 15.953740 15.956066 15.955894 15.956451 15.954326 2.467353 1.894462 1.548303 1.570834 1.636764 1.640700 1.621086 1.661136 1.579244 1.425686 1.442728 1.396028 1.415571 1.385474 1.125985 1.325504 1.300919 1.227301 1.462837 1.378646 1.365754 1.297065 1.065552 1.515489 1.488648 1.617574 1.477493 1.185999 2.207986 1.360639 1.375053 1.511103 1.556703 1.565571 1.363838 1.471077 1.269032 1.344736 1.436409 1.588275 1.371376 1.094031 1.282555 1.197647 1.305324 1.202440 1.399035 1.378149 1.277805 1.369791 1.516363 1.295992 1.301530 1.565915 1.444763 1.448970 1.447382 1.528200 1.516302 1.994718 1.518701 1.729771 1.405597 1.528748 1.525357 1.887303 1.928116 1.468633 1.572036 2.178736 1.932905 1.603816 1.908885 2.030481 2.323579 1.581162 2.123767 1.636644 2.053583 2.486014 1.594840 2.446410 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13240 0.85946 0.94909 0.90905 1.23293 1.23355 0.95707 0.49233 0.47008 0.20655 1.15915 0.83106 0.82109 0.72093 0.97290 0.96757 1.15060 0.09634 0.08282 0.41216 1.17432 0.81393 0.76004 0.31869 0.83223 0.93503 0.83011 -0.02972 -0.07239 0.20763 1.17438 0.81415 0.76191 0.29390 0.90726 0.82474 0.83756 -0.13123 -0.07215 0.24214 1.17432 0.81398 0.75446 0.40040 0.92531 0.89200 0.80525 -0.11278 -0.17538 0.22027 1.17428 0.81411 0.73804 0.57207 0.88763 0.93292 0.82327 0.08866 0.22989 0.28801 1.17433 0.81414 0.74671 0.52699 0.90820 0.93151 0.79308 0.02948 0.16915 0.26431 1.17436 0.81419 0.73714 0.67032 0.85904 0.94780 0.79790 0.11583 0.24306 0.11699 1.17421 0.81440 0.73215 0.72516 0.95072 0.79625 0.95645 0.20640 0.10186 0.21420 1.17438 0.81408 0.75006 0.55548 0.90843 0.93860 0.76569 0.06307 0.19198 0.24971 1.17441 0.81417 0.75354 0.53216 0.92041 0.91527 0.76539 0.07308 0.02303 0.25519 1.17440 0.81418 0.75239 0.52410 0.92946 0.90469 0.77374 0.13317 -0.01553 0.25842 0.51342 0.22434 0.51367 0.25873 0.51383 0.26568 0.51556 0.25049 0.51054 0.25569 0.50618 0.20520 0.51086 0.25638 0.51601 0.24671 0.51620 0.26341 0.51630 0.26309 0.48772 0.17019 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 O N C C C C C C C C C C H H H H H H H H H H H -0.442511 -0.214617 0.230122 0.347329 0.302187 -0.548887 -0.357882 -0.476624 -0.671800 -0.411466 -0.226635 -0.249029 0.262240 0.227600 0.220490 0.233959 0.233768 0.288620 0.232757 0.237281 0.220397 0.220606 0.342095 0.00000 1.04909166e-01 1.48166648e-01 5.04833915e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2667 0.3766 0.0128 0.4616 -74.4031 -61.1120 -72.5982 -2.5899 1.7489 1.0888 -5.0320 8.2591 -3.2271 -2.5899 1.7489 1.0888 -85.5469 -10.1416 -14.7657 -5.4324 -18.4162 1.8154 12.1372 -3.0462 -1.8243 5.3862 -2295.3987 -612.8991 -125.2784 -79.9296 44.7772 -24.2935 3.0963 -27.5577 15.3466 -428.6028 -365.9159 -142.8647 16.7596 2.5939 -12.5201 0 -516.95386 4.563E-9 4.399E-5 -3.741145,6.1404168,-2.3992718,-1.9255611,1.3002725,0.8095048 C01 [X(C10H11N1O1)] 0.1049092 0.1481666 0.0050483 @ 0.000003111 0.000013945 0.000126666 -0.000030004 -0.000021183 0.000001633 -0.000000355 -0.000093870 0.000086126 -0.000048312 0.000006034 -0.000057038 -0.000014499 0.000101251 -0.000086409 0.000039288 0.000007563 0.000068269 -0.000030774 -0.000006552 0.000025957 0.000093669 0.000096531 -0.000076434 0.000029420 0.000027234 -0.000106643 -0.000037907 -0.000005418 -0.000041423 0.000041413 0.000060158 -0.000005932 0.000028530 -0.000067413 0.000019611 0.000007999 -0.000045936 0.000008196 -0.000012974 0.000005350 -0.000003339 -0.000020214 -0.000041421 0.000023813 0.000007120 0.000028960 -0.000002126 0.000005474 0.000001192 0.000004256 0.000014952 -0.000005327 0.000038938 -0.000017539 -0.000013225 0.000024652 0.000016285 -0.000023327 0.000010175 -0.000017348 -0.000005458 -0.000006311 -0.000014467 0.000017824 0.000002324 -0.000042870 -0.000036912 -0.000054961 150.11309999999997 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000295652 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13516.inp" -scrdir="/scratch/" chk=000295652-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000161 0.000052 0.006752 0.002056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.404915e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.3093091245 142 332 142 43 43 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 23 23 23 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 0 150.11309999999997 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.136851 0.000000 4.382844 1.400742 0.000000 2.494172 1.412412 2.284791 0.000000 4.642671 2.299654 1.443214 2.295807 0.000000 3.638303 2.290332 2.317329 1.399231 1.444673 0.000000 5.583668 2.550591 1.413795 3.671942 2.500197 3.671055 0.000000 1.487769 2.549505 3.715257 1.498129 3.764759 2.611286 5.047519 0.000000 3.234991 1.466586 2.545691 2.567427 3.721395 3.710136 3.156327 3.079681 0.000000 6.013381 3.633500 2.468491 3.701880 1.420280 2.638976 2.885700 5.144692 4.977758 0.000000 6.737368 3.766741 2.413697 4.646681 2.831871 4.244601 1.409636 6.113672 4.549941 2.468330 0.000000 6.919068 4.184889 2.803859 4.659942 2.436405 3.848190 2.472678 6.154967 5.295577 1.408029 1.427239 0.000000 4.033130 3.338805 3.376571 2.214724 2.273837 1.089233 4.685053 2.976749 4.711426 3.094592 5.094462 4.455050 0.000000 2.043737 2.862192 4.124027 2.173799 4.379134 3.365550 5.350206 1.104165 3.014109 5.765931 6.504497 6.679240 3.789348 0.000000 2.146891 3.438450 4.404924 2.130543 4.104588 2.730486 5.799621 1.107147 4.155333 5.367878 6.718601 6.540075 2.664493 1.791902 0.000000 5.812268 2.894621 2.197959 4.222888 3.499219 4.512770 1.095293 5.437552 2.960249 3.980934 2.182421 3.466449 5.574133 5.597366 6.319718 0.000000 4.012691 2.136328 3.003433 3.186767 4.202968 4.267442 3.407916 3.632885 1.106564 5.382881 4.770655 5.600019 5.254651 3.260477 4.662496 3.070815 0.000000 2.438319 2.104075 3.406010 2.690871 4.374468 4.024948 4.183907 2.645922 1.100989 5.722299 5.556437 6.198898 4.894834 2.513172 3.750694 4.021548 1.804218 0.000000 3.883174 2.115015 2.771354 3.361243 4.093752 4.343258 2.966767 3.989423 1.104509 5.194329 4.346494 5.281585 5.382886 4.049528 5.057756 2.514679 1.795264 1.783778 0.000000 6.521495 4.490086 3.469325 4.268644 2.190434 2.984758 3.981456 5.595414 5.901535 1.095792 3.462540 2.179745 3.050228 6.282701 5.608682 5.076658 6.323713 6.555746 6.188361 0.000000 7.687854 4.695884 3.411720 5.683200 3.927515 5.338674 2.168880 7.126793 5.276853 3.451069 1.095859 2.183955 6.187239 7.465024 7.777486 2.506511 5.406706 6.319757 4.921661 4.354730 0.000000 7.965938 5.279784 3.899304 5.703022 3.432608 4.784916 3.453158 7.189727 6.379554 2.171917 2.181811 1.095699 5.254180 7.731537 7.507597 4.355798 6.655396 7.291384 6.322927 2.509615 2.497302 0.000000 0.991611 3.316935 4.363518 2.634119 4.478529 3.511255 5.554895 2.027403 3.639799 5.757784 6.599788 6.686383 3.832655 2.872027 2.459929 5.872624 4.566335 2.997079 4.104382 6.204340 7.557318 7.689803 0.000000 C10H11NO 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 0 150.11309999999997 AuxInfo=1/0/N:9,12,11,10,7,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:23ONC3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s4;s2;s5;s7;s10s11;s6;s8;s8;s7;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1717389 0.6240770 0.5042644 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= 4465 NPrTT= 22863 LenC2= 4245 LenP2D= 15041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.91D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.753600631191 -516.784439639343 -0.030839008152 -516.912095295282 -0.127655655939 -516.934892593482 -0.022797298200 -516.951983478456 -0.017090884974 -516.953839011917 -0.001855533460 -516.953861677079 -0.000022665162 -516.953884547579 -0.000022870500 -516.953860605662 0.000023941917 -516.953860559677 0.000000045984 -516.953860842324 -0.000000282646 -516.953860880308 -0.000000037985 -516.953860895649 -0.000000015340 -516.953860896202 -0.000000000553 -516.953860896255 -0.000000000053 -516.953860896278 -0.000000000023 -516.953860896 16 5.143717723106e+02 -2.528129461293e+03 8.344945189616e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 4.26D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 9.85D+01 1.83D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 5.88D-01 9.94D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.62D-04 1.14D-03. 45 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.46D-08 3.10D-05. 4 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 4.10D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 9.53D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.489 0.366 120.873 6.125 0.312 61.937 337.409 -6.410 249.608 15.279 1.922 96.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.900S 2018-04-18T07:14:05.000+02:00 -18.76601 -14.04574 -9.95791 -9.93772 -9.93340 -9.93205 -9.90258 -9.90199 -9.89870 -9.89869 -9.89425 -9.89358 -0.93050 -0.90054 -0.76355 -0.72884 -0.68424 -0.66846 -0.62728 -0.61251 -0.54452 -0.53032 -0.50687 -0.47006 -0.45751 -0.42467 -0.41971 -0.40755 -0.39438 -0.38538 -0.37623 -0.37095 -0.36251 -0.34596 -0.34255 -0.31384 -0.29461 -0.28864 -0.28216 -0.24309 -0.23011 -0.19537 -0.17936 -0.04846 -0.01053 0.01333 0.05504 0.08301 0.08681 0.10088 0.11546 0.11824 0.12598 0.12909 0.13445 0.13669 0.14331 0.15370 0.16474 0.18419 0.18632 0.20755 0.21401 0.21598 0.23746 0.24610 0.24724 0.26613 0.27312 0.28667 0.29517 0.30704 0.31797 0.33379 0.33671 0.35536 0.35831 0.36282 0.37034 0.37682 0.38760 0.39318 0.40404 0.40875 0.41465 0.43374 0.44127 0.45353 0.46128 0.47867 0.48764 0.51107 0.52408 0.56224 0.58820 0.61485 0.61868 0.64093 0.64875 0.67684 0.69710 0.71651 0.73813 0.75671 0.76346 0.82636 0.89391 0.89909 0.90832 0.93251 0.94499 0.97139 0.98302 1.01185 1.02663 1.05655 1.06669 1.09568 1.09803 1.12064 1.13968 1.16858 1.18065 1.22757 1.29085 1.29409 1.33032 1.45716 1.51479 1.64010 22.29842 22.45796 22.53814 22.55877 22.58411 22.60307 22.66291 22.68522 22.74357 22.78895 31.53459 41.47040 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 O N C C C C C C C C C C H H H H H H H H H H H -0.442508 -0.214567 0.230046 0.347259 0.302189 -0.548899 -0.357850 -0.476601 -0.671751 -0.411443 -0.226650 -0.249017 0.262242 0.227594 0.220492 0.233969 0.233752 0.288615 0.232746 0.237278 0.220405 0.220598 0.342099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.100410 -0.214567 0.230046 0.347259 0.302189 -0.286657 -0.123881 -0.028515 0.083363 -0.174165 -0.006245 -0.028419 0.00000 -1.10337037e-01 1.43976003e-01 -9.64222916e-03 1.74488711e+02 3.65889377e-01 1.20872520e+02 6.12477782e+00 3.11986468e-01 6.19371588e+01 -11.0469 -5.7281 -0.0006 -0.0002 0.0007 1.1917 77.0277 109.7804 127.4099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.0239 109.7802 127.3978 149.0359 208.0261 251.3328 268.4343 284.8477 364.6544 386.3013 438.7928 508.1228 515.2698 563.2171 576.3033 621.1458 699.2764 715.8547 742.9571 756.5842 799.4255 834.2650 854.0307 894.0186 914.4869 933.1440 961.2786 971.8567 1010.7630 1095.1701 1122.0005 1133.0158 1136.3118 1150.9237 1167.2654 1193.3340 1245.0673 1288.9886 1319.8748 1342.1454 1365.2613 1391.1224 1414.5901 1439.2118 1463.3348 1470.8537 1479.4483 1487.9507 1497.9654 1550.2606 1583.2463 1626.4601 2977.9395 2995.2507 3060.4423 3061.7044 3109.8109 3124.3811 3133.7471 3147.1843 3163.0657 3211.4626 3552.1053 4.5957 3.7112 1.4620 1.8965 4.2266 2.8300 4.1254 2.2055 2.8516 1.4785 3.1287 3.2698 5.2428 5.1689 3.5753 4.4858 4.0163 4.9839 1.3190 2.9359 1.5273 3.3029 1.5366 4.5481 4.3038 1.3848 1.7110 1.3017 2.1232 2.4413 1.3037 1.2650 1.3212 1.9373 1.1028 1.6878 2.1682 1.3037 1.7820 3.2391 1.2241 3.5804 3.4325 1.6864 1.2285 2.0708 2.3176 1.1744 1.0944 6.6879 6.5173 7.4069 1.0370 1.0620 1.1012 1.1000 1.0998 1.0846 1.0889 1.0953 1.1002 1.0977 1.0662 0.0161 0.0264 0.0140 0.0248 0.1078 0.1053 0.1751 0.1054 0.2234 0.1300 0.3549 0.4974 0.8201 0.9660 0.6996 1.0197 1.1571 1.5048 0.4290 0.9902 0.5751 1.3544 0.6603 2.1418 2.1206 0.7105 0.9315 0.7244 1.2780 1.7252 0.9670 0.9568 1.0051 1.5120 0.8853 1.4161 1.9803 1.2762 1.8291 3.4378 1.3443 4.0824 4.0469 2.0580 1.5499 2.6395 2.9888 1.5320 1.4468 9.4700 9.6253 11.5445 5.4181 5.6135 6.0767 6.0754 6.2668 6.2381 6.3006 6.3920 6.4856 6.6705 7.9264 1.4715 2.8091 2.1271 7.6141 6.2462 0.6465 0.7846 8.0535 30.0356 158.3339 6.6990 6.1029 7.1018 9.0977 0.1272 3.1137 17.0706 0.7352 41.6410 32.4842 68.4710 6.3738 4.3895 13.4896 96.4965 3.7486 1.6813 0.0504 8.5366 2.7864 3.5564 5.9824 19.5662 32.3261 1.8657 13.0432 3.0561 20.9628 7.0167 11.3869 61.5397 38.6480 26.1197 0.7914 20.3892 9.6501 48.6564 4.0137 15.5208 9.5205 0.4328 3.8635 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