Gaussian 09 GINC-KIMIK2062 CBGUSER 000052373 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26126.inp" -scrdir="/scratch/" chk=000052373.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 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 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 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 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 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 7 3 5 7 4 9 6 10 6 14 15 8 13 16 17 11 18 12 19 12 20 21 22 23 24 1.2228 1.4011 1.3834 1.4091 1.4019 1.4085 1.4135 1.4108 1.3723 1.0811 1.0814 1.4998 1.5121 1.095 1.095 1.3989 1.0842 1.396 1.0867 1.3887 1.087 1.0864 1.0947 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 1 1 2 7 7 7 13 13 16 3 3 11 4 4 12 9 9 12 10 10 11 8 8 8 22 22 23 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 7 7 4 9 9 6 10 10 6 14 14 5 15 15 2 8 8 13 16 17 16 17 17 11 18 18 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 107.6591 126.4549 125.8859 107.7632 131.6691 120.5677 107.374 119.572 133.0539 109.5795 121.5868 128.8336 107.6241 127.0641 125.3118 120.094 123.9122 115.9938 110.2381 109.5456 109.6259 109.0529 108.7017 109.6591 118.8462 122.0853 119.0685 119.6658 120.5089 119.8252 120.9804 119.3877 119.6319 120.3678 119.7167 119.9155 110.2947 111.3647 111.3618 107.9053 107.9209 107.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 5 5 2 2 9 9 2 2 4 4 3 3 10 10 3 3 6 6 2 2 14 14 1 1 1 2 2 2 7 7 7 16 16 16 17 17 17 3 3 18 18 4 4 19 19 9 9 20 20 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 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 4 9 4 9 6 14 6 14 1 8 1 8 6 10 6 10 11 18 11 18 5 15 5 15 12 19 12 19 4 15 4 15 13 16 17 13 16 17 22 23 24 22 23 24 22 23 24 12 20 12 20 11 21 11 21 10 21 10 21 0.0525 -179.9429 -179.9028 0.1019 -0.0559 -179.9459 179.8997 0.0096 0.0002 179.9573 -179.9471 0.0099 -0.03 179.9698 179.9659 -0.0343 -179.9806 0.014 0.0246 -179.9808 -0.0039 179.9813 179.9964 -0.0184 0.011 -179.9839 -179.9893 0.0158 0.0371 -179.9484 179.9169 -0.0686 -1.5078 118.4976 -121.1306 178.537 -61.4576 58.9142 -179.7742 60.4476 -59.9782 59.9234 -59.8548 179.7194 -59.5929 -179.3711 60.2031 0.0086 179.9892 -179.9862 -0.0056 0.0219 179.9916 -179.9832 -0.0135 -0.0319 179.9984 179.9875 0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4742 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00604 0.00750 0.01099 0.01571 0.01726 0.01864 0.01911 0.01973 0.02034 0.02040 0.02043 0.02100 0.02129 0.02161 0.02166 0.02197 0.02262 0.04275 0.05373 0.05720 0.05741 0.09423 0.12828 0.13828 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16073 0.16565 0.21788 0.22029 0.22340 0.23411 0.23975 0.24813 0.25009 0.25315 0.25555 0.31927 0.33105 0.33522 0.34189 0.34252 0.34265 0.34530 0.35174 0.35212 0.35257 0.35498 0.35776 0.35946 0.36086 0.39085 0.40621 0.41205 0.43751 0.44653 0.45182 0.45742 0.46860 0.47994 0.50165 0.86539 RFO step: Lambda=-2.64049321D-06. 1 2 3 0.00193675 0.00000823 0.00000000 0.00000452 0.00000226 0.00000226 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 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 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 2.38044 2.70227 2.69373 2.68594 2.71335 2.66497 2.75177 2.67558 2.60882 2.05331 2.05820 2.89485 2.90734 2.09531 2.09477 2.67102 2.06105 2.66516 2.07016 2.68803 2.07057 2.07046 2.08717 2.08402 2.08416 1.88140 2.19793 2.20385 1.87188 2.28021 2.13110 1.87478 2.08864 2.31977 1.91641 2.11050 2.25627 1.88031 2.21039 2.19249 2.10774 2.14884 2.02660 1.95507 1.89900 1.90088 1.92598 1.92674 1.85307 2.04428 2.11078 2.12812 2.07073 2.10438 2.10808 2.12275 2.07710 2.08334 2.10888 2.09168 2.08263 1.92384 1.93565 1.93590 1.89798 1.89770 1.87139 -0.00042 3.14154 -3.14007 0.00189 0.00039 -3.14055 3.14003 -0.00091 0.00297 3.14150 -3.13633 0.00221 0.00030 -3.14117 3.14157 0.00009 3.14110 -0.00081 -0.00008 3.14120 -0.00007 3.14139 3.14138 -0.00034 -0.00006 3.14149 -3.14150 0.00006 -0.00020 3.14153 3.14067 -0.00079 -0.00775 2.12633 -2.14411 3.13698 -1.01212 1.00062 3.14027 1.03733 -1.04017 1.02164 -1.08130 3.12438 -1.02136 -3.12429 1.08138 0.00004 3.14155 -3.14123 0.00027 0.00002 -3.14155 -3.14153 0.00009 -0.00001 3.14156 -3.14152 0.00005 0.00017 -0.00005 0.00011 -0.00089 -0.00030 0.00017 -0.00008 0.00014 -0.00004 0.00003 -0.00007 -0.00011 -0.00006 -0.00010 -0.00001 -0.00009 0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00009 -0.00002 -0.00004 0.00003 0.00017 -0.00020 -0.00004 0.00000 0.00004 0.00013 -0.00003 -0.00010 -0.00011 -0.00002 0.00012 -0.00002 -0.00006 0.00008 0.00008 -0.00014 0.00006 0.00007 0.00003 0.00002 -0.00008 -0.00010 0.00007 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00006 -0.00005 0.00000 0.00004 0.00002 -0.00008 0.00006 0.00005 0.00009 0.00008 -0.00008 -0.00008 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00004 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00012 -0.00005 -0.00009 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00023 0.00038 -0.00058 -0.00016 -0.00003 0.00008 -0.00015 -0.00031 -0.00004 0.00002 -0.00005 -0.00010 0.00009 0.00008 -0.00002 -0.00004 0.00001 -0.00003 -0.00016 -0.00001 -0.00003 -0.00009 -0.00006 -0.00006 -0.00029 0.00025 0.00005 0.00013 -0.00027 0.00013 -0.00001 -0.00001 0.00002 0.00012 -0.00044 0.00032 0.00005 -0.00029 0.00025 0.00001 -0.00043 0.00042 0.00013 -0.00001 -0.00013 0.00024 0.00026 -0.00053 -0.00014 -0.00031 0.00045 -0.00007 0.00006 0.00000 0.00001 0.00018 -0.00019 0.00007 0.00017 -0.00025 0.00012 -0.00022 -0.00019 0.00020 0.00019 -0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00004 -0.00002 0.00012 -0.00014 0.00010 -0.00016 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00042 0.00080 0.00010 0.00069 0.00107 0.00037 -0.00009 -0.00027 0.00011 -0.00033 -0.00051 -0.00014 0.00001 -0.00017 0.00021 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00038 0.00001 0.00045 -0.00221 -0.00076 0.00035 -0.00005 0.00030 -0.00013 0.00012 -0.00018 -0.00032 -0.00030 -0.00023 0.00006 -0.00015 0.00006 -0.00002 -0.00007 0.00003 -0.00012 -0.00006 -0.00024 -0.00002 -0.00007 0.00026 0.00065 -0.00090 -0.00025 0.00001 0.00024 0.00039 -0.00013 -0.00026 -0.00044 -0.00034 0.00078 0.00004 -0.00051 0.00046 0.00039 -0.00060 0.00024 0.00014 0.00056 0.00022 -0.00055 -0.00088 0.00055 -0.00003 0.00002 0.00001 -0.00003 0.00034 -0.00031 -0.00019 0.00001 0.00018 0.00013 -0.00046 0.00032 0.00007 0.00055 0.00052 -0.00048 -0.00043 -0.00027 0.00054 0.00035 -0.00062 -0.00081 -0.00080 -0.00077 0.00036 0.00040 -0.00590 0.00393 -0.00727 0.00256 -0.00010 -0.00022 0.00007 -0.00006 0.00022 0.00023 0.00001 0.00002 -0.00039 -0.00003 -0.00025 0.00012 0.00007 0.00012 -0.00008 -0.00004 0.00074 0.00038 0.00069 0.00034 0.00651 0.00630 0.00737 -0.00357 -0.00379 -0.00271 -0.00021 -0.00002 -0.00037 -0.00064 -0.00045 -0.00080 -0.00045 -0.00025 -0.00061 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00009 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00077 0.00024 0.00083 -0.00279 -0.00092 0.00033 0.00003 0.00015 -0.00044 0.00008 -0.00016 -0.00038 -0.00040 -0.00014 0.00014 -0.00016 0.00002 -0.00001 -0.00010 -0.00013 -0.00013 -0.00009 -0.00033 -0.00008 -0.00014 -0.00004 0.00089 -0.00085 -0.00012 -0.00026 0.00038 0.00038 -0.00015 -0.00023 -0.00032 -0.00078 0.00110 0.00009 -0.00080 0.00071 0.00038 -0.00105 0.00065 0.00027 0.00055 0.00009 -0.00031 -0.00062 0.00002 -0.00017 -0.00029 0.00046 -0.00010 0.00041 -0.00031 -0.00018 0.00019 -0.00001 0.00021 -0.00029 0.00008 0.00020 0.00032 0.00033 -0.00028 -0.00024 -0.00035 0.00054 0.00034 -0.00064 -0.00083 -0.00078 -0.00081 0.00040 0.00038 -0.00578 0.00379 -0.00717 0.00240 -0.00012 -0.00022 0.00005 -0.00005 0.00022 0.00022 0.00000 0.00000 -0.00036 0.00000 -0.00024 0.00012 0.00007 0.00010 -0.00006 -0.00003 0.00070 0.00035 0.00073 0.00038 0.00693 0.00710 0.00747 -0.00289 -0.00271 -0.00234 -0.00030 -0.00029 -0.00026 -0.00097 -0.00096 -0.00093 -0.00044 -0.00042 -0.00040 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00008 -0.00006 0.00001 -0.00002 0.00002 -0.00001 2.38122 2.70251 2.69455 2.68314 2.71243 2.66530 2.75179 2.67573 2.60839 2.05340 2.05804 2.89448 2.90694 2.09518 2.09491 2.67086 2.06107 2.66515 2.07006 2.68791 2.07044 2.07037 2.08684 2.08394 2.08402 1.88137 2.19882 2.20300 1.87176 2.27995 2.13148 1.87516 2.08849 2.31954 1.91609 2.10972 2.25737 1.88040 2.20959 2.19320 2.10812 2.14780 2.02725 1.95533 1.89955 1.90097 1.92568 1.92612 1.85309 2.04411 2.11049 2.12859 2.07063 2.10478 2.10777 2.12257 2.07729 2.08333 2.10909 2.09139 2.08271 1.92403 1.93597 1.93622 1.89770 1.89746 1.87103 0.00012 -3.14130 -3.14071 0.00106 -0.00039 -3.14136 3.14043 -0.00053 -0.00281 -3.13789 3.13969 0.00461 0.00018 -3.14139 -3.14156 0.00005 3.14132 -0.00059 -0.00008 3.14119 -0.00042 3.14139 3.14115 -0.00023 0.00001 -3.14159 -3.14156 0.00003 0.00050 -3.14130 3.14140 -0.00041 -0.00082 2.13343 -2.13663 3.13409 -1.01483 0.99828 3.13997 1.03705 -1.04044 1.02067 -1.08225 3.12345 -1.02180 -3.12472 1.08098 0.00006 3.14155 -3.14121 0.00028 -0.00003 -3.14157 3.14157 0.00003 -0.00001 3.14154 -3.14150 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000887 0.000103 0.008469 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.703190e-06 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 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 7 3 5 7 4 9 6 10 6 14 15 8 13 16 17 11 18 12 19 12 20 21 22 23 24 1.2597 1.43 1.4255 1.4213 1.4358 1.4102 1.4562 1.4159 1.3805 1.0866 1.0892 1.5319 1.5385 1.1088 1.1085 1.4134 1.0907 1.4103 1.0955 1.4224 1.0957 1.0956 1.1045 1.1028 1.1029 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A41 A42 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 1 1 2 7 7 7 13 13 16 3 3 11 4 4 12 9 9 12 10 10 11 8 8 8 22 22 23 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 7 7 4 9 9 6 10 10 6 14 14 5 15 15 2 8 8 13 16 17 16 17 17 11 18 18 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 107.7964 125.9323 126.2712 107.2506 130.6463 122.103 107.4169 119.6701 132.913 109.8022 120.9228 129.275 107.7339 126.6459 125.6202 120.7646 123.1197 116.1155 112.017 108.8049 108.9123 110.3507 110.3943 106.1729 117.1285 120.939 121.9325 118.644 120.5719 120.784 121.6243 119.0089 119.3668 120.83 119.8443 119.3257 110.2276 110.9043 110.9186 108.7464 108.7303 107.2226 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 7 7 3 3 7 7 3 3 5 5 2 2 9 9 2 2 4 4 3 3 10 10 3 3 6 6 2 2 14 14 1 1 1 2 2 2 7 7 7 16 16 16 17 17 17 3 3 18 18 4 4 19 19 9 9 20 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 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 4 9 4 9 6 14 6 14 1 8 1 8 6 10 6 10 11 18 11 18 5 15 5 15 12 19 12 19 4 15 4 15 13 16 17 13 16 17 22 23 24 22 23 24 22 23 24 12 20 12 20 11 21 11 21 10 21 10 -0.0241 -180.0031 -179.9127 0.1083 0.0223 -179.9402 179.9104 -0.0521 0.1701 -180.0051 180.3017 0.1264 0.0172 -179.9758 -180.0015 0.0054 179.9716 -0.0464 -0.0048 179.9772 -0.0038 179.9885 179.988 -0.0198 -0.0034 -180.0058 -179.9944 0.0032 -0.0114 -180.0037 179.9471 -0.0453 -0.4442 121.83 -122.8482 179.7356 -57.9902 57.3316 179.9241 59.4349 -59.5976 58.5355 -61.9536 179.0139 -58.5196 -179.0088 61.9587 0.0025 179.9974 -179.9794 0.0156 0.0012 -179.9975 180.0036 0.0049 -0.0007 179.998 -179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282245 0.000000 2.855595 1.401112 0.000000 4.199975 2.264281 1.401907 0.000000 3.574009 1.383389 2.247855 2.248531 0.000000 4.521140 2.251508 2.268686 1.413546 1.372283 0.000000 1.222750 1.409122 2.508985 3.633371 2.486910 3.612769 0.000000 2.406456 2.467327 3.811840 4.687323 2.886335 4.238953 1.499844 0.000000 2.945103 2.563412 1.408513 2.440828 3.636022 3.607786 3.175857 4.653656 0.000000 5.265259 3.597136 2.430634 1.410827 3.642278 2.590649 4.897019 6.055310 2.814518 0.000000 4.325644 3.775137 2.417057 2.796443 4.607337 4.186519 4.555721 6.014948 1.398921 2.416053 0.000000 5.304814 4.174509 2.793626 2.426674 4.613763 3.801195 5.257874 6.605159 2.425983 1.395979 1.388689 0.000000 2.735309 3.765930 4.978731 6.029894 4.382272 5.717305 2.470861 1.512133 5.533954 7.344252 6.932586 7.720604 0.000000 3.993321 2.156186 3.275445 3.306711 1.081061 2.216387 2.784391 2.581112 4.626989 4.678933 5.667173 5.691885 4.073336 0.000000 5.572725 3.291578 3.318739 2.238376 2.183650 1.081446 4.605042 5.042529 4.607138 3.033148 5.016433 4.389284 6.549777 2.675582 0.000000 3.096483 2.754861 4.097417 4.794318 2.855031 4.178612 2.132511 1.095045 5.058072 6.173110 6.363992 6.835448 2.136994 2.372066 4.868775 0.000000 3.110840 2.737755 4.084331 4.772431 2.821308 4.147263 2.133503 1.095012 5.054250 6.153539 6.358278 6.822896 2.132472 2.329848 4.833739 1.790245 0.000000 2.390382 2.918751 2.186760 3.434330 4.202200 4.454837 3.027629 4.517653 1.084249 3.898378 2.146263 3.397728 5.118878 5.074647 5.503028 5.032270 5.036216 0.000000 6.274579 4.438449 3.419370 2.174404 4.195869 2.929120 5.801548 6.841861 3.901171 1.086703 3.397835 2.153758 8.203421 5.140722 2.978007 6.877636 6.854382 4.984910 0.000000 4.834709 4.694032 3.402644 3.883423 5.634303 5.271262 5.285339 6.778832 2.151948 3.397949 1.086983 2.145377 7.541102 6.677291 6.100602 7.180355 7.178974 2.459109 4.289823 0.000000 6.333713 5.258989 3.879999 3.411435 5.641479 4.721964 6.337077 7.691439 3.407253 2.152330 2.147896 1.086377 8.795191 6.712213 5.168411 7.910936 7.898513 4.286567 2.474987 2.467924 0.000000 3.821497 4.600777 5.898283 6.837723 4.976355 6.345975 3.425709 2.152481 6.561955 8.197093 7.956742 8.675634 1.094688 4.448539 7.069480 2.473792 2.466311 6.196462 8.994080 8.602807 9.757917 0.000000 2.696437 4.076849 5.157011 6.295400 4.844716 6.123127 2.740421 2.166407 5.541023 7.546227 6.921642 7.803766 1.095405 4.653387 7.004524 2.489638 3.057852 5.012540 8.451308 7.442264 8.856715 1.770758 0.000000 2.707486 4.060015 5.140050 6.272407 4.820767 6.096691 2.736704 2.166467 5.530265 7.523264 6.908762 7.785231 1.095531 4.629573 6.975556 3.061228 2.486560 5.009359 8.425608 7.433165 8.837878 1.771036 1.770813 0.000000 1.9398160 0.5314342 0.4193712 -9.91695 -9.90595 -9.90190 -9.90114 -9.89909 -9.89666 -9.89627 -9.88717 -0.99633 -0.92223 -0.78305 -0.74133 -0.72336 -0.68122 -0.66064 -0.61454 -0.56664 -0.56581 -0.53387 -0.50245 -0.46788 -0.44820 -0.44186 -0.43049 -0.41900 -0.39974 -0.38199 -0.37907 -0.37305 -0.36134 -0.34465 -0.34359 -0.32378 -0.31731 -0.31476 -0.30182 -0.29954 -0.25428 -0.22479 -0.21456 -0.19345 -0.07131 -0.04090 0.00335 0.02916 0.07488 0.09020 0.10555 0.11084 0.12330 0.12511 0.13909 0.14509 0.15193 0.15868 0.16098 0.17057 0.18414 0.18762 0.18812 0.19479 0.20550 0.21606 0.23771 0.24589 0.25134 0.26454 0.26629 0.27823 0.28700 0.29703 0.30714 0.31858 0.32240 0.32915 0.34342 0.35218 0.36039 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.75842 -14.06260 -10.01843 -9.93809 -9.93738 -9.91695 -9.90595 -9.90190 -9.90114 -9.89909 -9.89666 -9.89627 -9.88717 -0.99633 -0.92223 -0.78305 -0.74133 -0.72336 -0.68122 -0.66064 -0.61454 -0.56664 -0.56581 -0.53387 -0.50245 -0.46788 -0.44820 -0.44186 -0.43049 -0.41900 -0.39974 -0.38199 -0.37907 -0.37305 -0.36134 -0.34465 -0.34359 -0.32378 -0.31731 -0.31476 -0.30182 -0.29954 -0.25428 -0.22479 -0.21456 -0.19345 -0.07131 -0.04090 0.00335 0.02916 0.07488 0.09020 0.10555 0.11084 0.12330 0.12511 0.13909 0.14509 0.15193 0.15868 0.16098 0.17057 0.18414 0.18762 0.18812 0.19479 0.20550 0.21606 0.23771 0.24589 0.25134 0.26454 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85922 0.97206 0.84998 1.34077 1.07197 0.99229 0.43081 0.19633 0.35995 1.15916 0.83094 0.83437 0.69394 0.99717 1.00001 1.12341 0.07794 0.05836 0.41956 1.17426 0.81389 0.76053 0.29479 0.81299 0.96684 0.84518 -0.04183 -0.06045 0.20858 1.17426 0.81388 0.75666 0.39286 0.94173 0.91220 0.80530 -0.12895 -0.15887 0.21700 1.17430 0.81417 0.76192 0.44395 0.97757 0.81423 0.83433 0.06423 0.05249 0.25665 1.17426 0.81405 0.74341 0.55409 0.90836 0.94899 0.80562 0.07571 0.16020 0.25287 1.17450 0.81402 0.79660 0.22624 0.89568 0.88025 0.73043 0.06630 0.04795 0.15245 1.17416 0.81418 0.72569 0.62668 0.87259 0.91602 0.93534 0.08510 0.15483 0.20203 1.17434 0.81408 0.75302 0.52073 0.94092 0.93103 0.76316 0.04798 0.13848 0.23141 1.17434 0.81405 0.75074 0.53970 0.92130 0.93885 0.76893 0.09678 0.16076 0.24585 1.17436 0.81412 0.75455 0.51848 0.92057 0.94381 0.76572 -0.02914 0.11066 0.25024 1.17436 0.81413 0.75524 0.50787 0.94573 0.92046 0.76573 0.14560 -0.03557 0.24637 1.17419 0.81432 0.72404 0.68876 0.88098 0.90943 0.94105 0.15710 0.15670 0.24147 0.51746 0.21655 0.51590 0.22288 0.51273 0.24127 0.51303 0.24320 0.51374 0.19299 0.51998 0.23733 0.51945 0.24852 0.52031 0.24836 0.51488 0.26805 0.51194 0.25327 0.51194 0.25451 0.9293 -2.6772 -0.0006 2.8339 -65.3100 -73.2355 -79.4777 -6.3627 0.0242 -0.0332 7.3644 -0.5611 -6.8032 -6.3627 0.0242 -0.0332 -24.1383 -10.3340 0.1713 -23.4488 -12.6144 0.0466 5.4246 2.1762 -0.0210 -0.0769 -2485.9589 -711.5848 -97.0522 -32.6589 1.0545 -21.0490 0.1585 0.4248 -0.0269 -551.2487 -482.0076 -157.9030 -0.0371 0.1559 7.2613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332088 0.000000 2.905812 1.429980 0.000000 4.282315 2.307438 1.435844 0.000000 3.666396 1.425459 2.307114 2.291496 0.000000 4.615610 2.295895 2.331041 1.456173 1.380530 0.000000 1.259677 1.421337 2.539780 3.687342 2.539567 3.667695 0.000000 2.458087 2.506737 3.876984 4.769295 2.947659 4.307364 1.531890 0.000000 2.955992 2.580856 1.410240 2.490511 3.693741 3.680717 3.183702 4.695599 0.000000 5.352013 3.646382 2.465551 1.415857 3.687958 2.633003 4.957401 6.143353 2.886382 0.000000 4.351064 3.795639 2.409239 2.818130 4.657297 4.246341 4.575481 6.068277 1.413443 2.463470 0.000000 5.365061 4.209734 2.802696 2.430671 4.660534 3.849273 5.300890 6.679576 2.475808 1.410343 1.422446 0.000000 2.821470 3.844474 5.084101 6.151341 4.475032 5.819597 2.545724 1.538498 5.617780 7.474874 7.030570 7.840503 0.000000 4.079616 2.191898 3.334906 3.357706 1.086566 2.232860 2.832781 2.634482 4.681316 4.732898 5.718989 5.745028 4.147938 0.000000 5.676955 3.346089 3.386217 2.280339 2.200804 1.089151 4.671177 5.122419 4.688165 3.074620 5.083966 4.440960 6.658677 2.703067 0.000000 3.166495 2.763211 4.137434 4.835124 2.856227 4.190154 2.161284 1.108793 5.090750 6.222026 6.402788 6.882246 2.186981 2.358431 4.888186 0.000000 3.172780 2.760083 4.135457 4.831403 2.850053 4.184509 2.162462 1.108503 5.090590 6.218704 6.402216 6.880295 2.187320 2.350856 4.881831 1.772822 0.000000 2.348621 2.906296 2.181711 3.479241 4.235358 4.509894 2.994177 4.514225 1.090660 3.977017 2.195019 3.471697 5.159914 5.098118 5.567517 5.032972 5.034412 0.000000 6.370029 4.493943 3.464431 2.186894 4.239359 2.967091 5.868611 6.934849 3.981857 1.095479 3.459300 2.184174 8.336679 5.194229 3.013920 6.926025 6.921939 5.072496 0.000000 4.859176 4.724021 3.405260 3.913700 5.695364 5.340251 5.312379 6.838714 2.168052 3.447825 1.095698 2.180035 7.646178 6.739400 6.176340 7.232367 7.232637 2.521878 4.354440 0.000000 6.395557 5.304294 3.898099 3.427592 5.700178 4.783120 6.387218 7.774763 3.457082 2.174267 2.179539 1.095639 8.922172 6.778351 5.234520 7.967988 7.966072 4.365340 2.516269 2.496391 0.000000 3.915383 4.674450 6.001065 6.950946 5.054755 6.433101 3.501124 2.182176 6.647357 8.319076 8.055040 8.791131 1.104483 4.508956 7.161702 2.519439 2.519858 6.242355 9.116435 8.710924 9.881617 0.000000 2.772632 4.146155 5.251779 6.407221 4.930203 6.218037 2.805641 2.189511 5.616529 7.668543 7.012125 7.916037 1.102816 4.721075 7.105410 2.550722 3.107391 5.050129 8.576040 7.540825 8.974869 1.794156 0.000000 2.780275 4.144825 5.251010 6.405256 4.927393 6.215059 2.807167 2.189747 5.617105 7.666708 7.012353 7.915165 1.102889 4.717969 7.101864 3.107445 2.551511 5.052176 8.573623 7.541778 8.973995 1.794035 1.775616 0.000000 1.8678045 0.5177030 0.4074251 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4728 LenP2D= 16457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.55D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.721645245146 -554.653052799945 0.068592445201 -554.933550644471 -0.280497844525 -554.984583890424 -0.051033245953 -555.012125914601 -0.027542024177 -555.016664690321 -0.004538775720 -555.017233517341 -0.000568827021 -555.017253696437 -0.000020179095 -555.017259863144 -0.000006166707 -555.017256358530 0.000003504614 -555.017256380880 -0.000000022351 -555.017256511482 -0.000000130602 -555.017256553961 -0.000000042479 -555.017256570427 -0.000000016465 -555.017256571048 -0.000000000621 -555.017256571076 -0.000000000028 -555.017256571068 0.000000000008 -555.017256571 17 5.531320159308e+02 -2.782216485900e+03 9.289705122477e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65620702e-01 -1.05329129e+00 -2.44306462e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000753122 0.053862327 0.000085343 0.010123899 0.012751476 -0.000059550 -0.005320044 0.032044149 0.000063756 -0.027849308 0.003150129 -0.000049252 0.006281222 -0.026841095 0.000131910 0.006223345 -0.028886813 -0.000015382 -0.008729559 -0.034972184 0.000061973 0.006732784 0.000565359 -0.000769894 0.011399151 0.007986979 0.000030178 -0.003307532 -0.008681835 -0.000007850 0.008944413 0.014926764 0.000038630 -0.015810478 -0.013437662 -0.000064036 0.011864673 0.005014995 0.000253112 0.002688199 -0.002200471 0.000009984 -0.001819009 -0.004885116 -0.000023562 -0.001455958 -0.008426129 0.003558473 -0.001771616 -0.008695985 -0.003076865 0.005867291 0.001503587 0.000018317 -0.003164077 -0.005542841 -0.000011206 -0.000757097 0.005789401 -0.000008209 -0.006291966 0.000745011 0.000003474 0.005905049 -0.003592497 -0.000018597 -0.000209570 0.004007380 0.002865781 -0.000296935 0.003815072 -0.003016526 0.053862327 0.011562749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.027618995626 -555.027656978444 -0.000037982817 -555.027636548670 0.000020429773 -555.027665280926 -0.000028732256 -555.027665947439 -0.000000666513 -555.027665982678 -0.000000035239 -555.027665995185 -0.000000012508 -555.027665995445 -0.000000000260 -555.027665995545 -0.000000000100 -555.027665995561 -0.000000000016 -555.027665996 10 5.522493011468e+02 -2.758838504876e+03 9.178524227138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.758081 -14.067090 -10.021742 -9.945889 -9.944713 -9.923044 -9.915706 -9.911864 -9.908191 -9.904697 -9.904452 -9.904232 -9.891878 -0.973229 -0.903305 -0.775424 -0.732992 -0.714654 -0.677203 -0.659420 -0.609227 -0.562796 -0.562590 -0.533235 -0.499406 -0.462518 -0.439323 -0.434707 -0.428242 -0.416174 -0.389936 -0.385633 -0.379720 -0.371936 -0.358243 -0.343172 -0.336530 -0.324488 -0.318938 -0.310527 -0.302191 -0.296681 -0.254186 -0.221553 -0.212528 -0.197450 -0.076692 -0.044675 -0.006644 0.020135 0.074086 0.086143 0.099067 0.101568 0.113525 0.115761 0.134876 0.138208 0.141867 0.151317 0.153985 0.164018 0.174572 0.181247 0.183744 0.189571 0.201068 0.205927 0.229725 0.239002 0.251244 0.258483 0.265502 0.270519 0.287055 0.290450 0.306010 0.316582 0.320253 0.324975 0.336194 0.344564 0.354519 0.358702 0.364352 0.368206 0.374655 0.385565 0.390594 0.407843 0.412867 0.418294 0.430478 0.434713 0.452827 0.456478 0.467483 0.481744 0.506688 0.531318 0.552652 0.562532 0.589711 0.608456 0.621785 0.635760 0.642413 0.672900 0.686575 0.706572 0.739831 0.776706 0.784581 0.815085 0.876983 0.880664 0.904125 0.910313 0.937653 0.965532 0.975665 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85917 0.97452 0.86731 1.33449 1.04501 0.99565 0.44197 0.21179 0.37354 1.15924 0.83094 0.83099 0.73011 0.98208 0.97967 1.11972 0.09028 0.08686 0.42595 1.17434 0.81393 0.76055 0.33134 0.79656 0.95665 0.83568 -0.04631 -0.08352 0.21309 1.17433 0.81394 0.75432 0.43710 0.93079 0.89110 0.79802 -0.12546 -0.15529 0.22336 1.17437 0.81420 0.76294 0.45390 0.97050 0.79335 0.82977 0.05933 0.04681 0.26130 1.17432 0.81409 0.74435 0.56730 0.89940 0.93708 0.79569 0.07005 0.15716 0.25644 1.17459 0.81407 0.79559 0.26579 0.88088 0.86401 0.71809 0.06615 0.03469 0.16404 1.17424 0.81421 0.72341 0.65211 0.85711 0.90274 0.92537 0.08812 0.16292 0.19152 1.17436 0.81409 0.75329 0.53521 0.93719 0.92626 0.76009 0.04675 0.12940 0.23274 1.17437 0.81408 0.75053 0.55305 0.91687 0.93284 0.76564 0.09137 0.15422 0.24837 1.17441 0.81415 0.75419 0.53911 0.90959 0.93401 0.75805 -0.02529 0.10918 0.25449 1.17441 0.81417 0.75463 0.52538 0.93617 0.90725 0.76110 0.14401 -0.03085 0.25182 1.17423 0.81435 0.72350 0.69916 0.86869 0.90393 0.93724 0.15516 0.16003 0.24055 0.51436 0.22500 0.51176 0.23058 0.50818 0.25266 0.50837 0.25270 0.50850 0.19342 0.51536 0.24325 0.51540 0.25841 0.51592 0.25897 0.51043 0.27739 0.50865 0.25787 0.50867 0.25829 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.235970 -0.235828 0.247703 0.257793 -0.166469 -0.415882 0.222098 -0.491735 -0.309375 -0.401349 -0.221899 -0.238095 -0.676856 0.260639 0.257658 0.239157 0.238932 0.298084 0.241387 0.226195 0.225111 0.212182 0.233484 0.233037 0.00000 2.67608152e-01 -1.13716293e+00 2.46648498e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6802 -2.8904 0.0006 2.9693 -65.0648 -72.9044 -80.2784 -6.3987 -0.0099 -0.0335 7.6844 -0.1552 -7.5292 -6.3987 -0.0099 -0.0335 -23.4686 -13.8680 0.3745 -24.0484 -13.7001 0.1673 5.6792 1.9418 0.1585 0.0554 -2539.4012 -732.9762 -98.6746 -36.3363 1.3693 -27.6027 0.5189 1.4589 0.8622 -565.0482 -498.8722 -163.5014 0.1151 0.5314 5.7912 0 -555.027666 6.767E-9 2.059E-4 5.7131854,-0.1154011,-5.5977843,-4.7572989,-0.0073702,-0.024914 C01 [X(C11H11N1O1)] 0.2676082 -1.1371629 0.0002466 @ 0.000092887 0.000173975 -0.000164692 0.000536717 0.000749644 0.000004322 -0.000187406 -0.000399382 -0.000013950 0.000504602 0.000167918 -0.000024598 0.000026123 -0.000219682 -0.000038667 -0.000038384 0.000010538 0.000008572 -0.000715729 -0.000870142 0.000293633 -0.000193285 -0.000021659 0.000053318 -0.000120072 0.000117283 0.000007744 -0.000153566 -0.000044802 0.000000251 0.000036469 0.000073921 0.000002690 0.000031932 0.000042802 -0.000000692 -0.000146393 -0.000170662 -0.000022802 0.000058590 0.000040581 -0.000019220 -0.000040909 0.000085635 0.000008017 0.000076477 0.000105500 -0.000046530 0.000082491 0.000092824 -0.000063370 -0.000007562 0.000030394 -0.000002450 -0.000022591 0.000058898 0.000001945 0.000039750 -0.000039798 0.000000304 0.000016631 -0.000071053 -0.000000557 -0.000039016 0.000097194 0.000006318 0.000082197 0.000001719 -0.000033266 0.000080047 -0.000011647 0.000043680 162.12379999999996 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052373 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11087.inp" -scrdir="/scratch/" chk=000052373-Freq.chk nprocshared=8 mem=31GB #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 000052373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 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 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 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 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| 0.000880 0.000208 0.015044 0.003190 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.753736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.7090926705 152 356 152 46 46 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 24 24 24 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 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332088 0.000000 2.905812 1.429980 0.000000 4.282315 2.307438 1.435845 0.000000 3.666397 1.425459 2.307114 2.291496 0.000000 4.615610 2.295896 2.331041 1.456172 1.380530 0.000000 1.259677 1.421336 2.539779 3.687342 2.539567 3.667695 0.000000 2.458087 2.506737 3.876984 4.769296 2.947659 4.307364 1.531890 0.000000 2.955993 2.580856 1.410240 2.490512 3.693741 3.680717 3.183702 4.695599 0.000000 5.352014 3.646382 2.465551 1.415857 3.687958 2.633003 4.957401 6.143353 2.886382 0.000000 4.351064 3.795639 2.409239 2.818130 4.657296 4.246340 4.575481 6.068277 1.413443 2.463469 0.000000 5.365062 4.209735 2.802696 2.430671 4.660534 3.849273 5.300890 6.679577 2.475809 1.410343 1.422446 0.000000 2.821470 3.844474 5.084101 6.151341 4.475032 5.819597 2.545725 1.538498 5.617780 7.474874 7.030570 7.840503 0.000000 4.079616 2.191898 3.334906 3.357706 1.086566 2.232861 2.832780 2.634481 4.681316 4.732898 5.718989 5.745028 4.147938 0.000000 5.676956 3.346090 3.386217 2.280338 2.200805 1.089151 4.671177 5.122419 4.688165 3.074620 5.083966 4.440960 6.658677 2.703068 0.000000 3.166495 2.763211 4.137434 4.835124 2.856226 4.190154 2.161284 1.108793 5.090751 6.222026 6.402788 6.882246 2.186982 2.358430 4.888185 0.000000 3.172781 2.760083 4.135457 4.831403 2.850054 4.184510 2.162462 1.108503 5.090591 6.218704 6.402216 6.880296 2.187320 2.350856 4.881832 1.772822 0.000000 2.348621 2.906296 2.181711 3.479242 4.235358 4.509894 2.994177 4.514225 1.090661 3.977018 2.195020 3.471698 5.159914 5.098118 5.567517 5.032972 5.034412 0.000000 6.370029 4.493944 3.464431 2.186894 4.239359 2.967091 5.868611 6.934849 3.981857 1.095479 3.459299 2.184174 8.336679 5.194230 3.013919 6.926024 6.921939 5.072496 0.000000 4.859176 4.724021 3.405259 3.913700 5.695363 5.340250 5.312378 6.838713 2.168051 3.447824 1.095698 2.180035 7.646178 6.739399 6.176340 7.232366 7.232637 2.521878 4.354440 0.000000 6.395558 5.304295 3.898099 3.427592 5.700178 4.783119 6.387218 7.774763 3.457083 2.174267 2.179539 1.095639 8.922172 6.778351 5.234520 7.967988 7.966072 4.365341 2.516269 2.496391 0.000000 3.915383 4.674450 6.001065 6.950946 5.054755 6.433102 3.501124 2.182176 6.647357 8.319076 8.055040 8.791131 1.104483 4.508956 7.161702 2.519439 2.519858 6.242354 9.116436 8.710924 9.881618 0.000000 2.772632 4.146155 5.251779 6.407222 4.930204 6.218037 2.805642 2.189511 5.616529 7.668544 7.012126 7.916038 1.102816 4.721074 7.105411 2.550723 3.107392 5.050129 8.576041 7.540825 8.974870 1.794155 0.000000 2.780276 4.144825 5.251010 6.405257 4.927393 6.215059 2.807168 2.189747 5.617105 7.666708 7.012354 7.915165 1.102888 4.717969 7.101865 3.107445 2.551511 5.052176 8.573623 7.541778 8.973996 1.794034 1.775616 0.000000 C11H11NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,8,12,11,10,9,6,5,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s7;s3;s4;s9;s10s11;s8;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8678046 0.5177030 0.4074251 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= 5050 NPrTT= 25957 LenC2= 4728 LenP2D= 16457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.55D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.743390080835 -554.613144016196 0.130246064639 -554.939833985332 -0.326689969136 -554.988603644332 -0.048769659000 -555.019312414945 -0.030708770614 -555.026874889626 -0.007562474681 -555.027618326674 -0.000743437048 -555.027641976863 -0.000023650188 -555.027650609826 -0.000008632963 -555.027670293180 -0.000019683354 -555.027670204406 0.000000088774 -555.027670430206 -0.000000225800 -555.027670455233 -0.000000025028 -555.027670474699 -0.000000019466 -555.027670475768 -0.000000001069 -555.027670475821 -0.000000000053 -555.027670475816 0.000000000004 -555.027670476 17 5.522492648316e+02 -2.758838390468e+03 9.178523624904e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 4.50D+02 1.49D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 1.14D+02 2.17D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 6.02D-01 8.97D-02. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 1.93D-04 1.83D-03. 48 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 3.85D-08 2.69D-05. 9 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 6.15D-12 3.39D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 1.49D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.275 4.793 137.717 -0.029 -0.006 59.611 348.361 -2.140 305.951 -0.108 0.066 91.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.200S 2017-05-18T15:11:36.000+02:00 -18.75808 -14.06709 -10.02174 -9.94589 -9.94471 -9.92304 -9.91571 -9.91186 -9.90819 -9.90470 -9.90445 -9.90423 -9.89188 -0.97323 -0.90330 -0.77543 -0.73299 -0.71465 -0.67720 -0.65942 -0.60923 -0.56280 -0.56259 -0.53323 -0.49941 -0.46252 -0.43932 -0.43471 -0.42824 -0.41617 -0.38994 -0.38563 -0.37972 -0.37194 -0.35824 -0.34317 -0.33653 -0.32449 -0.31894 -0.31053 -0.30219 -0.29668 -0.25419 -0.22155 -0.21253 -0.19745 -0.07669 -0.04468 -0.00664 0.02013 0.07409 0.08614 0.09906 0.10157 0.11352 0.11576 0.13488 0.13821 0.14187 0.15132 0.15399 0.16402 0.17457 0.18125 0.18374 0.18957 0.20107 0.20593 0.22973 0.23900 0.25124 0.25849 0.26550 0.27052 0.28705 0.29045 0.30601 0.31658 0.32025 0.32498 0.33619 0.34456 0.35452 0.35870 0.36435 0.36820 0.37465 0.38556 0.39059 0.40784 0.41286 0.41828 0.43047 0.43471 0.45282 0.45647 0.46748 0.48174 0.50669 0.53132 0.55265 0.56253 0.58971 0.60845 0.62178 0.63576 0.64241 0.67290 0.68658 0.70657 0.73983 0.77671 0.78458 0.81509 0.87698 0.88066 0.90412 0.91031 0.93765 0.96553 0.97566 1.00392 1.02990 1.05535 1.06637 1.08072 1.08361 1.10694 1.13513 1.15718 1.20456 1.22670 1.24316 1.28687 1.35110 1.36167 1.46645 1.48410 1.66881 22.28731 22.41398 22.47692 22.54221 22.57065 22.58391 22.64523 22.65967 22.67749 22.72900 22.78166 31.49819 41.53536 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.235976 -0.235831 0.247727 0.257777 -0.166481 -0.415866 0.222111 -0.491756 -0.309401 -0.401337 -0.221902 -0.238089 -0.676857 0.260643 0.257655 0.239163 0.238937 0.298088 0.241387 0.226196 0.225110 0.212182 0.233483 0.233037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.235976 -0.235831 0.247727 0.257777 0.094162 -0.158211 0.222111 -0.013657 -0.011314 -0.159949 0.004294 -0.012979 0.001846 0.00000 2.58018018e-01 1.13937676e+00 2.00294631e-03 1.87275094e+02 4.79281674e+00 1.37716674e+02 -2.90805116e-02 -6.11864604e-03 5.96107076e+01 -14.2389 -4.6529 0.0007 0.0009 0.0010 10.6744 51.4109 93.4228 109.5539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2589 93.3467 109.5534 139.9492 184.9501 224.7103 267.5207 272.5044 319.8119 400.2643 425.6274 496.6910 526.5363 572.1138 581.6679 612.0230 614.0924 705.1182 731.0623 758.9618 764.3381 781.8726 812.8354 867.8443 872.9631 887.1143 898.1080 956.6401 989.8411 1009.0413 1014.4759 1074.7331 1079.9774 1080.1922 1109.8506 1143.6432 1167.9639 1206.2297 1223.4299 1256.6610 1286.9943 1294.1784 1337.4666 1359.7588 1399.4809 1412.3278 1444.5482 1450.6718 1463.9004 1467.6110 1478.6948 1533.3796 1589.0393 1615.1067 1625.6295 2975.7774 3001.5916 3025.3808 3098.5924 3108.2126 3129.1208 3142.9091 3161.4304 3202.8734 3212.2693 3251.0297 4.4186 1.6191 5.0488 3.9088 1.2761 3.8246 4.8429 4.2085 3.8407 6.4230 2.9522 4.9429 2.6996 6.4292 3.2535 3.5070 5.8741 4.0229 1.4723 5.4456 1.3782 2.3654 1.3668 5.0129 1.3138 1.4643 4.7291 1.3792 1.3017 1.5938 2.1283 1.5160 2.6601 1.6095 1.9713 1.6587 1.1499 2.3869 2.1357 1.1707 1.9371 2.4672 2.2230 2.5571 1.2150 4.9898 2.3031 1.2095 2.9543 1.0383 1.0533 5.1251 6.9477 7.6488 8.7294 1.0599 1.0364 1.0994 1.1003 1.1003 1.0857 1.0918 1.0986 1.0953 1.0926 1.1042 0.0068 0.0083 0.0357 0.0451 0.0257 0.1138 0.2042 0.1841 0.2314 0.6063 0.3151 0.7185 0.4410 1.2399 0.6486 0.7740 1.3051 1.1784 0.4636 1.8481 0.4744 0.8520 0.5321 2.2245 0.5899 0.6790 2.2474 0.7437 0.7515 0.9561 1.2905 1.0317 1.8280 1.1065 1.4307 1.2782 0.9242 2.0461 1.8835 1.0892 1.8904 2.4347 2.3429 2.7856 1.4020 5.8641 2.8315 1.4997 3.7302 1.3177 1.3569 7.1000 10.3361 11.7556 13.5918 5.5297 5.5015 5.9288 6.2242 6.2631 6.2632 6.3542 6.4691 6.6200 6.6425 6.8763 1.6947 2.5396 0.6467 1.0168 1.6518 4.3214 3.3610 0.0104 11.6590 0.6595 9.9447 4.1107 0.1316 5.5881 0.8737 1.0739 3.4253 2.7637 34.4931 6.7771 79.1553 53.0275 6.8887 0.2086 2.8187 5.4025 71.8349 6.6569 0.6953 3.5271 10.5445 27.8610 0.4615 0.2234 8.0424 4.6480 9.3754 144.7666 46.9881 0.0390 4.7306 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