Gaussian 09 GINC-KIMIK2027 CBGUSER 000249915 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25937.inp" -scrdir="/scratch/" chk=000249915.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 000249915 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 14 14 14 4 12 12 4 5 6 8 11 15 16 7 17 9 10 9 18 19 20 21 22 13 23 14 24 25 26 27 28 1.4088 1.3907 1.2034 1.4072 1.5009 1.4009 1.3979 1.5017 1.1112 1.1201 1.4048 1.0895 1.4042 1.4941 1.3951 1.0884 1.0882 1.0996 1.0977 1.1 1.3313 1.0939 1.4883 1.0799 1.0795 1.1016 1.1021 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 4 5 1 1 3 3 3 3 11 11 15 3 3 7 6 6 9 4 4 9 7 7 8 7 7 7 20 20 21 5 5 13 1 1 2 11 11 24 12 12 12 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 5 6 6 3 8 8 11 15 16 15 16 16 7 17 17 9 10 10 9 18 18 8 19 19 20 21 22 21 22 22 13 23 23 2 14 14 24 25 25 26 27 28 27 28 28 120.5912 122.255 117.1488 120.5917 122.0124 114.9757 122.7843 112.7664 110.5926 108.8907 110.5734 109.2675 104.3929 121.2784 119.3555 119.3661 119.8826 119.5755 120.5417 118.7767 119.8844 121.3371 120.1253 120.2277 119.6468 111.3914 112.8373 111.113 106.9876 107.2166 106.9918 123.2374 114.8373 121.9201 122.7494 107.4592 129.7904 123.0852 124.0909 112.8237 110.716 110.645 112.5814 107.2377 107.8463 107.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 5 5 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 15 15 16 16 3 3 17 17 6 6 10 10 6 6 6 9 9 9 4 4 18 18 5 5 23 23 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 4 4 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 3 8 2 14 1 8 1 8 11 15 16 11 15 16 7 17 7 17 9 18 9 18 13 23 13 23 13 23 9 10 9 10 8 19 8 19 20 21 22 20 21 22 7 19 7 19 24 25 24 25 26 27 28 26 27 28 70.1826 -115.1561 -1.8528 178.4845 -7.204 178.5537 173.5617 -0.6805 63.2803 -172.3318 -58.1756 -117.5113 6.8766 121.0329 0.2845 -179.6361 -178.9632 1.1162 -173.8674 5.6535 0.7479 -179.7312 154.8408 -25.9708 30.4423 -150.3692 -83.9173 95.2712 0.0235 179.8704 179.9441 -0.209 0.0352 179.8527 -179.8102 0.0073 56.4658 176.8261 -63.0072 -123.6883 -3.3281 116.8387 -0.4056 179.7758 -179.9193 0.2621 179.1502 -1.0204 0.0179 179.8472 -123.9984 117.2474 -3.1924 56.3708 -62.3834 177.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5915 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.39D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00223 0.00417 0.00508 0.01353 0.01550 0.01641 0.01728 0.01847 0.02035 0.02049 0.02090 0.02106 0.02133 0.02476 0.02917 0.03050 0.03102 0.04297 0.05047 0.06405 0.06453 0.07070 0.07190 0.07257 0.09912 0.13149 0.13409 0.15289 0.15743 0.15853 0.15998 0.16000 0.16003 0.16017 0.16034 0.16061 0.16138 0.16512 0.19322 0.21861 0.22376 0.22519 0.23318 0.23638 0.24529 0.25002 0.25351 0.27495 0.30652 0.32194 0.32450 0.32532 0.32756 0.33176 0.33401 0.33465 0.33700 0.33776 0.33918 0.34079 0.34401 0.34864 0.34981 0.35024 0.35451 0.36060 0.36213 0.37285 0.41727 0.42873 0.43674 0.44502 0.45864 0.48485 0.48983 0.62555 0.74736 RFO step: Lambda=-2.59542113D-09. 1 2 3 0.00150833 0.00000323 0.00000000 0.00000312 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.72630 2.68176 2.35260 2.67713 2.88236 2.67346 2.65454 2.87786 2.08772 2.09427 2.68088 2.07419 2.67750 2.87062 2.66859 2.06843 2.07107 2.08905 2.08524 2.09168 2.56172 2.07800 2.85719 2.07096 2.07402 2.07722 2.08704 2.08466 2.08228 2.12733 2.04268 2.11275 2.10248 2.04689 2.13154 1.96184 1.91250 1.90611 1.90985 1.91041 1.86036 2.13926 2.06497 2.07895 2.06391 2.10506 2.11418 2.08392 2.08292 2.11633 2.10504 2.09083 2.08731 1.94559 1.94561 1.94003 1.88291 1.86910 1.87710 2.17511 2.01845 2.08961 2.15510 1.90721 2.22085 2.12123 2.12479 2.03717 1.91579 1.91757 1.92421 1.91312 1.92108 1.87161 1.35945 -1.85318 -0.01913 3.12870 -0.04067 -3.10769 3.06970 0.00268 1.24369 -2.91193 -0.88011 -1.86544 0.26213 2.29395 0.00246 -3.13496 3.11311 -0.02431 -3.07265 0.06488 -0.00337 3.13416 2.21595 -0.92197 0.08686 -3.05105 -1.94590 1.19937 -0.00669 3.12670 3.13070 -0.01910 0.00590 -3.13617 -3.12744 0.01368 0.86207 2.96731 -1.22183 -2.28797 -0.18273 1.91131 -0.00107 3.14100 -3.13852 0.00355 3.13583 -0.00664 -0.00957 3.13114 -3.08130 1.09690 -0.96219 0.06682 -2.03816 2.18594 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00019 -0.00024 0.00027 -0.00025 0.00002 0.00032 0.00033 -0.00060 -0.00091 0.00003 0.00002 0.00001 0.00001 0.00015 0.00014 0.00018 0.00017 0.00016 0.00020 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00009 -0.00011 -0.00008 -0.00010 -0.00011 -0.00013 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00004 0.00004 -0.00044 -0.00043 -0.00044 -0.00047 -0.00046 -0.00046 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00389 -0.00435 -0.00435 -0.00421 -0.00467 -0.00467 0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00007 -0.00006 0.00002 -0.00002 0.00022 0.00023 -0.00005 -0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00010 0.00014 0.00012 0.00007 0.00012 0.00009 0.00002 0.00001 0.00004 0.00004 0.00002 0.00003 0.00002 0.00004 0.00023 0.00019 0.00019 0.00015 0.00023 0.00018 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00055 0.00054 0.00055 0.00057 0.00056 0.00057 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00002 -0.00065 -0.00057 -0.00061 -0.00061 -0.00053 -0.00057 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00005 -0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00023 -0.00018 0.00021 -0.00023 0.00000 0.00055 0.00056 -0.00066 -0.00092 -0.00003 -0.00004 -0.00001 -0.00003 0.00026 0.00029 0.00030 0.00025 0.00027 0.00029 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00014 0.00008 0.00011 0.00006 0.00011 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00011 0.00011 0.00011 0.00011 0.00010 0.00011 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00001 0.00000 0.00005 -0.00454 -0.00492 -0.00496 -0.00482 -0.00520 -0.00524 2.72632 2.68181 2.35259 2.67712 2.88236 2.67347 2.65455 2.87787 2.08772 2.09426 2.68088 2.07419 2.67751 2.87062 2.66859 2.06843 2.07107 2.08906 2.08524 2.09169 2.56172 2.07800 2.85721 2.07097 2.07403 2.07721 2.08698 2.08471 2.08222 2.12730 2.04268 2.11277 2.10245 2.04691 2.13155 1.96183 1.91251 1.90611 1.90987 1.91038 1.86037 2.13925 2.06497 2.07895 2.06391 2.10506 2.11418 2.08391 2.08293 2.11633 2.10504 2.09083 2.08732 1.94560 1.94562 1.94004 1.88290 1.86910 1.87709 2.17513 2.01841 2.08964 2.15508 1.90720 2.22089 2.12123 2.12479 2.03716 1.91576 1.91780 1.92404 1.91333 1.92085 1.87161 1.36000 -1.85262 -0.01978 3.12777 -0.04069 -3.10773 3.06969 0.00265 1.24394 -2.91164 -0.87980 -1.86520 0.26240 2.29424 0.00248 -3.13495 3.11314 -0.02429 -3.07265 0.06487 -0.00335 3.13417 2.21608 -0.92189 0.08698 -3.05100 -1.94579 1.19942 -0.00669 3.12669 3.13071 -0.01910 0.00589 -3.13619 -3.12744 0.01366 0.86218 2.96742 -1.22172 -2.28786 -0.18263 1.91142 -0.00107 3.14101 -3.13851 0.00357 3.13578 -0.00665 -0.00957 3.13119 -3.08584 1.09198 -0.96715 0.06201 -2.04336 2.18070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.009952 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.419134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 14 14 14 4 12 12 4 5 6 8 11 15 16 7 17 9 10 9 18 19 20 21 22 13 23 14 24 25 26 27 28 1.4427 1.4191 1.2449 1.4167 1.5253 1.4147 1.4047 1.5229 1.1048 1.1082 1.4187 1.0976 1.4169 1.5191 1.4122 1.0946 1.096 1.1055 1.1035 1.1069 1.3556 1.0996 1.512 1.0959 1.0975 1.0992 1.1044 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 4 5 1 1 3 3 3 3 11 11 15 3 3 7 6 6 9 4 4 9 7 7 8 7 7 7 20 20 21 5 5 13 1 1 2 11 11 24 12 12 12 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 5 6 6 3 8 8 11 15 16 15 16 16 7 17 17 9 10 10 9 18 18 8 19 19 20 21 22 21 22 22 13 23 23 2 14 14 24 25 25 26 27 28 27 28 28 119.3061 121.8869 117.0369 121.0516 120.4631 117.2779 122.1282 112.4053 109.5783 109.2119 109.4261 109.4583 106.5909 122.5705 118.3141 119.115 118.2533 120.6112 121.1338 119.3998 119.3428 121.257 120.6101 119.7957 119.5941 111.4743 111.4755 111.1557 107.8828 107.0917 107.5498 124.6248 115.6489 119.726 123.4781 109.2753 127.2455 121.5373 121.7415 116.7212 109.7669 109.8684 110.2494 109.614 110.07 107.2354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 4 4 5 5 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 15 15 16 16 3 3 17 17 6 6 10 10 6 6 6 9 9 9 4 4 18 18 5 5 23 23 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 4 4 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 3 8 2 14 1 8 1 8 11 15 16 11 15 16 7 17 7 17 9 18 9 18 13 23 13 23 13 23 9 10 9 10 8 19 8 19 20 21 22 20 21 22 7 19 7 19 24 25 24 25 26 27 28 26 27 77.891 -106.1795 -1.096 179.2612 -2.3301 -178.0577 175.881 0.1534 71.258 -166.8411 -50.4263 -106.8821 15.0189 131.4337 0.1409 -179.6197 178.3679 -1.3928 -176.0499 3.7172 -0.1931 179.5741 126.9643 -52.8251 4.977 -174.8125 -111.4918 68.7187 -0.3831 179.1466 179.3757 -1.0946 0.3381 -179.6893 -179.189 0.7836 49.3929 170.0142 -70.006 -131.0911 -10.4698 109.51 -0.0615 179.9658 -179.824 0.2033 179.6701 -0.3804 -0.5485 179.401 -176.5454 62.8479 -55.1292 3.8288 -116.7779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278775 0.000000 2.463076 3.173770 0.000000 1.408830 2.766171 1.407169 0.000000 2.960023 3.117111 1.500945 2.547028 0.000000 3.707064 4.358210 1.400866 2.396149 2.520988 0.000000 4.175365 5.044731 2.445260 2.772805 3.819481 1.404779 0.000000 2.366872 3.740416 2.462636 1.397915 3.842793 2.804273 2.425754 0.000000 3.651064 4.786327 2.831773 2.403753 4.332585 2.431187 1.404176 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80904 -18.76666 -10.03506 -9.95857 -9.91610 -9.91150 -9.90761 -9.90518 -9.90146 -9.89997 -9.89941 -9.89824 -9.88792 -9.88152 -1.03703 -0.96100 -0.79267 -0.73431 -0.71797 -0.68674 -0.68428 -0.62636 -0.61817 -0.56024 -0.55298 -0.51349 -0.49268 -0.45252 -0.44720 -0.43221 -0.42150 -0.41393 -0.40285 -0.39351 -0.38689 -0.37497 -0.36867 -0.36180 -0.35424 -0.34875 -0.33718 -0.33357 -0.31575 -0.30822 -0.30372 -0.29584 -0.26975 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85933 0.94402 0.89444 1.01670 1.24223 1.20035 0.17984 0.45500 0.37167 1.13245 0.85921 0.97399 0.83745 1.28573 1.03972 1.08833 0.40196 0.35971 0.20623 1.17435 0.81387 0.75727 0.35899 0.93123 0.86347 0.81186 -0.11475 -0.07474 0.08341 1.17436 0.81387 0.76772 0.33532 0.75461 0.92451 0.88401 -0.04152 0.02748 0.12288 1.17418 0.81412 0.71984 0.73193 0.90423 0.91084 0.89778 0.18141 0.18972 0.14752 1.17434 0.81392 0.74894 0.57011 0.91828 0.89271 0.82492 0.13479 0.23896 0.25377 1.17438 0.81401 0.75967 0.35660 0.91224 0.87678 0.80566 -0.13982 -0.12254 0.07266 1.17434 0.81401 0.75272 0.53277 0.92757 0.88873 0.82141 0.04153 0.18486 0.22731 1.17436 0.81405 0.75179 0.54114 0.92812 0.88409 0.81811 0.15756 0.15654 0.20938 1.17416 0.81429 0.72409 0.72583 0.88542 0.93491 0.93078 0.15550 0.24699 0.23602 1.17446 0.81411 0.76503 0.41675 0.79176 0.90292 0.89362 0.13829 0.02316 0.07710 1.17460 0.81398 0.81326 0.20104 0.87530 0.73485 0.85743 0.08144 0.13720 0.05903 1.17438 0.81426 0.75121 0.58861 0.82397 0.90540 0.91572 0.25790 0.15368 0.24688 1.17413 0.81434 0.72717 0.70909 0.88925 0.93831 0.93370 0.16322 0.21773 0.21275 0.51064 0.26256 0.50002 0.22872 0.51919 0.23498 0.51499 0.23316 0.51964 0.23891 0.51091 0.25799 0.51394 0.26022 0.51034 0.25623 0.51637 0.23180 0.52055 0.25799 0.52101 0.25788 0.50370 0.24859 0.50294 0.24575 0.50552 0.22926 0.3126 -0.1107 -1.2072 1.2519 -70.0962 -79.4752 -86.5314 -0.7149 5.0090 -7.6064 8.6047 -0.7743 -7.8304 -0.7149 5.0090 -7.6064 2.2623 16.7620 -6.5060 -4.8947 15.3613 -13.5834 6.2373 -4.9819 -5.3518 -0.1307 -2440.1539 -1198.0111 -341.7808 -76.9817 22.0976 -28.1976 47.5046 8.7225 75.8975 -594.9374 -508.8765 -251.6745 5.3317 0.8235 3.9472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347961 0.000000 2.482079 3.311670 0.000000 1.442695 2.820672 1.416677 0.000000 2.954720 3.426019 1.525281 2.572226 0.000000 3.748458 4.439585 1.414733 2.414649 2.560087 0.000000 4.263456 5.065857 2.484952 2.823201 3.879755 1.418663 0.000000 2.431504 3.691539 2.469187 1.404723 3.871647 2.807703 2.457506 0.000000 3.730725 4.737060 2.851528 2.432080 4.376416 2.433750 1.416872 1.412155 0.000000 5.782477 6.456818 3.869442 4.342144 5.109281 2.552432 1.519067 3.855177 2.557490 0.000000 3.245609 4.356956 2.533068 3.238324 1.522898 3.533024 4.750348 4.514082 5.134158 5.968051 0.000000 1.419125 1.244942 3.246955 2.469727 3.361797 4.544560 5.155927 3.418454 4.678381 6.644887 3.884571 0.000000 4.586668 5.618332 3.658896 4.528044 2.550083 4.363574 5.622570 5.736739 6.196955 6.643279 1.355605 5.189374 0.000000 2.390927 2.472722 4.567089 3.754700 4.442626 5.925119 6.546972 4.623160 5.976398 8.056398 4.558552 1.511959 5.738911 0.000000 4.023813 4.186734 2.162483 3.458136 1.104773 2.647118 4.061730 4.626388 4.859439 5.041597 2.158444 4.338103 2.663254 5.447208 0.000000 2.811318 2.630402 2.160360 2.810497 1.108239 3.332518 4.554562 4.165692 4.870600 5.842983 2.161446 2.728610 3.205992 3.758423 1.774235 0.000000 4.637088 5.137016 2.163156 3.408431 2.743430 1.097612 2.175466 3.905293 3.428271 2.748506 3.693381 5.333029 4.224950 6.689224 2.377888 3.597405 0.000000 2.623880 3.924202 3.449557 2.162923 4.734515 3.902041 3.455861 1.094566 2.190048 4.745265 5.247976 3.508120 6.509492 4.480103 5.582551 4.888790 4.999585 0.000000 4.602804 5.580805 3.947468 3.424007 5.472310 3.431611 2.179885 2.173466 1.095963 2.769028 6.191761 5.525364 7.234507 6.759255 5.935995 5.946855 4.339644 2.521406 0.000000 6.268293 7.104373 4.181033 4.858117 5.231732 2.813570 2.181553 4.549632 3.350426 1.105479 5.912898 7.214842 6.377937 8.582358 5.037471 6.104095 2.685125 5.484064 3.632670 0.000000 6.268636 7.054623 4.660181 4.863435 6.010803 3.465984 2.180030 4.077156 2.669902 1.103459 6.798489 7.185140 7.523391 8.555808 6.051387 6.715129 3.809991 4.781643 2.426048 1.785740 0.000000 6.273884 6.558732 4.264689 4.843881 5.389408 2.944316 2.178621 4.450674 3.225072 1.106872 6.443403 6.944576 7.108745 8.418314 5.174036 6.012265 2.938172 5.345188 3.433396 1.779466 1.783079 0.000000 2.680258 4.235910 2.817713 3.022660 2.231174 3.970450 4.983596 4.235373 5.072980 6.314730 1.099628 3.474727 2.127239 3.924248 3.118445 2.632549 4.376389 4.781296 6.072153 6.343614 7.018019 6.898325 0.000000 5.138818 6.392611 4.545337 5.239355 3.548390 5.264734 6.430498 6.392698 6.910321 7.443277 2.143080 5.804701 1.095906 6.134126 3.756159 4.137496 5.175953 7.071962 7.904240 7.118107 8.258975 7.998697 2.474182 0.000000 5.342970 6.075762 3.999635 5.101111 2.816534 4.460422 5.789415 6.289197 6.575344 6.637304 2.146548 5.846466 1.097526 6.521236 2.472081 3.487890 4.055599 7.161359 7.618562 6.285017 7.600296 6.979011 3.115653 1.867415 0.000000 3.341205 2.638410 5.321932 4.595438 5.094760 6.656011 7.301557 5.441397 6.757848 8.784280 5.346670 2.149055 6.475499 1.099217 6.003493 4.239817 7.370663 5.283142 7.522698 9.359570 9.305461 9.040029 4.833675 6.908977 7.171227 0.000000 2.674515 3.156305 4.654539 4.048753 4.252071 6.062323 6.836382 5.086970 6.403620 8.344518 4.038096 2.154244 5.074763 1.104413 5.247341 3.638135 6.727358 5.064473 7.259354 8.741636 8.910222 8.761992 3.344574 5.337327 5.916475 1.800842 0.000000 2.619248 3.200788 5.051205 4.000185 5.166670 6.345315 6.774845 4.595114 6.002400 8.282380 5.180089 2.158132 6.377884 1.103155 6.226086 4.630477 7.212058 4.208828 6.657063 8.843034 8.654692 8.732380 4.388489 6.679149 7.242907 1.804849 1.777263 0.000000 0.8612778 0.5037572 0.3598243 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5892 LenP2D= 19853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.968438170295 -614.975125836873 -0.006687666579 -615.148724308902 -0.173598472028 -614.752907976841 0.395816332060 -615.256495050936 -0.503587074095 -615.288632417120 -0.032137366184 -615.290680860271 -0.002048443151 -615.290730005162 -0.000049144891 -615.290737094305 -0.000007089143 -615.290806261439 -0.000069167134 -615.290806158369 0.000000103070 -615.290806480552 -0.000000322183 -615.290806515707 -0.000000035155 -615.290806538873 -0.000000023165 -615.290806539860 -0.000000000987 -615.290806539945 -0.000000000085 -615.290806539941 0.000000000004 -615.290806540 17 6.129798338865e+02 -3.161496037963e+03 1.069486800092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22984086e-01 -4.35360686e-02 -4.74932836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001068107 -0.002958250 -0.016046381 0.007130674 0.008212354 0.067287090 -0.000256992 -0.000481094 0.005478049 0.007266543 0.002456219 -0.003075377 -0.003938932 0.001981383 0.017778245 0.000501162 0.002111153 -0.000712253 0.006725231 -0.000141853 -0.000427903 -0.002113517 0.000686663 -0.001746255 0.004032090 0.003314453 -0.000748921 0.011954249 -0.002009353 0.001883807 0.005912580 0.013359331 -0.003158423 -0.011937731 -0.003990736 -0.052523283 -0.011789116 -0.018869963 -0.004400198 -0.019415742 0.004351660 -0.008626277 -0.000319214 0.001691002 -0.003937431 0.003729060 -0.002132404 -0.004387132 0.000876900 -0.003900180 0.002743058 -0.002474531 0.002370387 -0.002256728 0.004266253 0.002570906 -0.001303921 0.001458097 -0.004339075 -0.000503864 0.001113754 0.003383994 -0.002219017 0.001518248 -0.000750391 0.004272031 -0.003005509 -0.001813400 -0.003995629 -0.006057074 -0.002088310 -0.011122582 0.004212016 -0.003009931 0.013167145 -0.000556300 0.001182009 0.002954092 -0.000845033 -0.000635554 0.002896723 0.003080941 -0.000551021 0.002731333 0.067287090 0.011085658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.302438737276 -615.302462668623 -0.000023931347 -615.302502634860 -0.000039966237 -615.302502214909 0.000000419951 -615.302502850449 -0.000000635541 -615.302502870402 -0.000000019952 -615.302502908509 -0.000000038107 -615.302502909383 -0.000000000874 -615.302502909456 -0.000000000073 -615.302502909467 -0.000000000011 -615.302502909 10 6.121999852220e+02 -3.129596302863e+03 1.054016061544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812233 -18.768701 -10.039118 -9.963333 -9.922213 -9.918313 -9.913822 -9.910852 -9.907247 -9.905853 -9.905637 -9.905193 -9.893966 -9.890580 -1.013853 -0.942927 -0.787156 -0.729176 -0.711576 -0.684580 -0.679775 -0.624333 -0.616899 -0.558236 -0.548796 -0.511499 -0.490678 -0.445807 -0.444530 -0.427020 -0.415944 -0.411104 -0.403691 -0.393312 -0.380866 -0.373481 -0.371713 -0.366681 -0.352390 -0.347589 -0.335143 -0.331066 -0.319023 -0.308178 -0.304749 -0.296523 -0.266740 -0.236575 -0.226703 -0.221976 -0.211259 -0.054963 -0.041589 -0.035855 -0.017920 0.057497 0.085605 0.087703 0.098048 0.113201 0.116481 0.122137 0.126013 0.132697 0.143771 0.145614 0.149382 0.155067 0.159868 0.168556 0.172690 0.177359 0.179431 0.187154 0.199990 0.212711 0.218860 0.231271 0.244341 0.250381 0.253035 0.260375 0.264051 0.275966 0.285025 0.295009 0.303114 0.305424 0.317065 0.326410 0.338556 0.352216 0.357324 0.359764 0.373443 0.382767 0.385402 0.388529 0.395713 0.406378 0.415657 0.429000 0.440159 0.449384 0.460958 0.473968 0.486330 0.494274 0.525929 0.531538 0.544778 0.546734 0.567893 0.583787 0.590804 0.627341 0.640538 0.650616 0.669614 0.693294 0.729878 0.742338 0.771611 0.806111 0.831569 0.855370 0.867047 0.870796 0.901228 0.913079 0.949226 0.974055 0.981595 1.007225 1.020435 1.040229 1.054653 1.064613 1.076953 1.093204 1.105123 1.113658 1.135284 1.176077 1.190997 1.197245 1.261038 1.278837 1.309108 1.325514 1.374369 1.445380 1.673590 1.754686 22.295987 22.368941 22.431391 22.536448 22.585087 22.603461 22.627543 22.653752 22.672292 22.693555 22.709628 22.791824 41.528489 41.545517 29.115176 29.116701 15.958294 15.955724 15.954647 15.956381 15.954830 15.954179 15.955148 15.957179 15.955914 15.953929 15.956039 15.956935 2.500202 2.809850 1.534359 1.483119 1.594214 1.523931 1.607926 1.556214 1.553455 1.712641 1.512552 1.418438 1.348965 1.504898 1.365564 1.398289 1.654106 1.239999 1.239008 1.337238 1.170530 1.084437 1.121279 1.352169 1.264479 1.648782 1.367781 1.523316 1.344687 1.451540 1.415375 1.322456 2.295675 2.329893 1.142056 1.207403 1.462088 2.173419 1.407094 1.602801 1.364649 2.057989 1.572032 1.344121 1.096220 1.331852 1.214897 1.104451 1.159428 1.513466 1.238338 1.197845 1.281716 1.059533 1.224013 1.089137 1.357716 1.074797 1.190947 1.528032 1.859196 0.971402 0.962606 1.372501 1.398727 1.192236 1.281822 1.527097 1.200228 1.379858 1.284162 1.348611 1.397986 1.382026 1.610659 1.861463 1.501967 2.105054 1.922502 1.816398 1.940066 1.732289 2.040443 1.761270 1.771327 2.005819 2.102273 1.809652 2.160649 1.714959 1.858328 1.893980 2.208678 2.589443 2.155459 1.894655 2.403292 1.730291 1.971936 2.756094 2.227832 3.229561 2.794679 2.544405 2.146459 2.436777 2.377533 2.473148 2.264725 2.424807 2.730817 2.852810 2.920891 2.819611 3.056482 2.836327 2.975970 3.019168 2.873017 2.753963 2.853854 2.789511 2.664609 2.610302 2.749825 2.784014 2.779693 2.784526 2.885757 2.740432 2.649077 2.675423 2.641175 2.769159 2.761004 2.758476 2.784950 2.931838 5.144421 5.395874 57.408162 57.405516 57.395078 57.411449 57.408583 57.387905 57.401143 57.400028 57.389543 57.388119 57.399245 57.385460 105.843634 105.843870 6.121999852220D+02 PT5236.100S Fri Feb 2 20:17:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.295869 -0.184776 0.395056 0.236746 -0.671562 -0.570748 0.490365 -0.365245 -0.435143 -0.827995 0.002797 0.251871 -0.632017 -0.779696 0.226804 0.271260 0.245831 0.251849 0.241453 0.231099 0.225848 0.233427 0.251828 0.221462 0.221112 0.247709 0.251311 0.265223 0.00000 -9.91831 -9.91382 -9.91085 -9.90725 -9.90585 -9.90564 -9.90519 -9.89397 -9.89058 -1.01385 -0.94293 -0.78716 -0.72918 -0.71158 -0.68458 -0.67977 -0.62433 -0.61690 -0.55824 -0.54880 -0.51150 -0.49068 -0.44581 -0.44453 -0.42702 -0.41594 -0.41110 -0.40369 -0.39331 -0.38087 -0.37348 -0.37171 -0.36668 -0.35239 -0.34759 -0.33514 -0.33107 -0.31902 -0.30818 -0.30475 -0.29652 -0.26674 -0.23657 -0.22670 -0.22198 -0.21126 -0.05496 -0.04159 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85931 0.94463 0.91348 1.01960 1.22336 1.18678 0.21530 0.43196 0.37507 1.13255 0.85912 0.97856 0.85814 1.27233 1.04452 1.05649 0.40108 0.36925 0.23808 1.17440 0.81390 0.75711 0.38704 0.91875 0.85261 0.81150 -0.11852 -0.06744 0.07563 1.17442 0.81388 0.76682 0.36203 0.74163 0.91305 0.88150 -0.04611 0.02814 0.11613 1.17422 0.81414 0.72110 0.74115 0.89948 0.90485 0.89214 0.18156 0.17379 0.14069 1.17437 0.81395 0.74876 0.58087 0.90972 0.88148 0.82725 0.11608 0.23702 0.25330 1.17442 0.81404 0.75854 0.38419 0.90276 0.86128 0.80740 -0.13739 -0.08935 0.05911 1.17437 0.81405 0.75295 0.53846 0.91716 0.87765 0.82845 0.03900 0.18572 0.22148 1.17439 0.81407 0.75161 0.55394 0.91961 0.86997 0.82203 0.15498 0.15251 0.20116 1.17419 0.81432 0.72312 0.73308 0.87376 0.93029 0.92817 0.15634 0.24164 0.23797 1.17451 0.81412 0.76429 0.44201 0.76602 0.92790 0.86673 0.19445 -0.01838 0.08994 1.17472 0.81400 0.81359 0.24497 0.86901 0.72143 0.82208 0.08600 0.15056 0.06918 1.17445 0.81429 0.75354 0.58790 0.79516 0.92570 0.88911 0.27873 0.11272 0.25931 1.17417 0.81432 0.72716 0.71406 0.86565 0.94000 0.94040 0.14926 0.21303 0.20921 0.51308 0.27327 0.50831 0.24173 0.51569 0.24815 0.51209 0.24348 0.51596 0.24907 0.50861 0.26200 0.51120 0.26479 0.50718 0.25748 0.51420 0.24408 0.51279 0.27134 0.51299 0.27328 0.50533 0.24589 0.50221 0.24622 0.50301 0.24546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.301851 -0.210117 0.395022 0.248514 -0.643124 -0.542801 0.464996 -0.349274 -0.414287 -0.812883 -0.021591 0.234457 -0.590924 -0.747256 0.213655 0.249957 0.236161 0.244437 0.234973 0.229390 0.224013 0.235342 0.241719 0.215862 0.213728 0.248780 0.251573 0.251529 0.00000 1.07650009e-01 -1.88283026e-01 -5.09800938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2736 -0.4786 -1.2958 1.4082 -69.0685 -80.9603 -86.6221 -1.5333 4.8280 -8.6794 9.8151 -2.0766 -7.7385 -1.5333 4.8280 -8.6794 3.5895 0.1094 -4.7340 0.4901 20.1378 -11.5671 7.1587 -6.0503 -13.2194 -2.2933 -2349.8252 -1386.8016 -354.2641 -21.1995 22.7365 46.2830 27.4723 16.4577 51.8246 -640.1673 -490.9764 -287.7540 5.4007 27.6117 32.2097 0 -615.3025029 9.305E-9 4.57E-6 7.29732,-1.5439331,-5.7533869,-1.1399733,3.589512,-6.452901 C01 [X(C12H14O2)] 0.10765 -0.188283 -0.5098009 @ -0.000017584 -0.000013779 -0.000007987 0.000001757 -0.000001520 0.000001866 -0.000005776 -0.000003622 -0.000000567 0.000017439 0.000006097 0.000003249 0.000001253 0.000005525 -0.000000904 0.000004400 0.000002533 0.000002319 -0.000002053 0.000000553 0.000001352 -0.000000984 0.000002837 0.000000710 -0.000002310 -0.000001145 -0.000005192 0.000000190 0.000003195 0.000001226 0.000000770 -0.000006120 -0.000001656 -0.000002422 0.000010949 0.000011797 0.000001469 0.000000931 -0.000001943 0.000000971 0.000008521 0.000000410 0.000001016 0.000000472 0.000000956 0.000000093 -0.000003750 -0.000000294 0.000000662 -0.000000090 -0.000000003 -0.000001564 0.000001220 0.000001189 0.000000140 0.000001939 0.000001534 0.000001730 0.000000989 -0.000004452 0.000000535 0.000004371 0.000001616 -0.000000048 -0.000002483 0.000000768 0.000001514 0.000001921 -0.000000722 -0.000000181 -0.000001444 -0.000001916 0.000001708 -0.000001760 0.000000820 0.000003291 -0.000008451 0.000002451 -0.000001844 -0.000002431 -0.000004984 -0.000004174 -0.000005459 -0.000001644 176.12719999999996 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249915 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27373.inp" -scrdir="/scratch/" chk=000249915-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 000249915 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000031 0.061486 0.016951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.931656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.0777526087 168 392 168 51 51 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347960 0.000000 2.482080 3.311670 0.000000 1.442695 2.820672 1.416677 0.000000 2.954720 3.426019 1.525281 2.572226 0.000000 3.748458 4.439585 1.414733 2.414649 2.560087 0.000000 4.263456 5.065857 2.484952 2.823201 3.879755 1.418664 0.000000 2.431504 3.691539 2.469188 1.404723 3.871647 2.807704 2.457507 0.000000 3.730725 4.737061 2.851529 2.432081 4.376416 2.433750 1.416871 1.412155 0.000000 5.782476 6.456818 3.869441 4.342143 5.109280 2.552432 1.519067 3.855177 2.557490 0.000000 3.245610 4.356955 2.533068 3.238325 1.522898 3.533025 4.750349 4.514083 5.134159 5.968051 0.000000 1.419125 1.244942 3.246956 2.469727 3.361797 4.544560 5.155927 3.418454 4.678381 6.644887 3.884571 0.000000 4.586668 5.618331 3.658896 4.528043 2.550082 4.363574 5.622570 5.736738 6.196955 6.643278 1.355605 5.189374 0.000000 2.390927 2.472722 4.567089 3.754700 4.442626 5.925118 6.546972 4.623160 5.976398 8.056397 4.558551 1.511959 5.738910 0.000000 4.023813 4.186733 2.162482 3.458135 1.104772 2.647117 4.061730 4.626387 4.859439 5.041596 2.158443 4.338103 2.663253 5.447207 0.000000 2.811318 2.630401 2.160361 2.810497 1.108239 3.332518 4.554563 4.165692 4.870601 5.842983 2.161447 2.728609 3.205993 3.758423 1.774235 0.000000 4.637089 5.137016 2.163156 3.408431 2.743429 1.097611 2.175467 3.905293 3.428272 2.748507 3.693381 5.333029 4.224949 6.689224 2.377887 3.597406 0.000000 2.623880 3.924202 3.449557 2.162924 4.734515 3.902042 3.455862 1.094567 2.190049 4.745265 5.247977 3.508120 6.509492 4.480103 5.582551 4.888791 4.999585 0.000000 4.602804 5.580804 3.947468 3.424007 5.472310 3.431611 2.179885 2.173466 1.095962 2.769028 6.191761 5.525364 7.234507 6.759254 5.935994 5.946855 4.339645 2.521406 0.000000 6.268293 7.104372 4.181032 4.858116 5.231732 2.813569 2.181553 4.549632 3.350426 1.105479 5.912898 7.214842 6.377937 8.582357 5.037470 6.104095 2.685125 5.484064 3.632670 0.000000 6.268635 7.054622 4.660181 4.863435 6.010803 3.465984 2.180030 4.077156 2.669902 1.103459 6.798489 7.185139 7.523390 8.555807 6.051386 6.715130 3.809991 4.781643 2.426048 1.785740 0.000000 6.273884 6.558731 4.264689 4.843881 5.389407 2.944316 2.178621 4.450675 3.225072 1.106872 6.443403 6.944576 7.108744 8.418314 5.174035 6.012265 2.938172 5.345188 3.433397 1.779466 1.783079 0.000000 2.680258 4.235910 2.817713 3.022661 2.231174 3.970450 4.983597 4.235373 5.072980 6.314730 1.099628 3.474727 2.127239 3.924247 3.118445 2.632549 4.376390 4.781296 6.072153 6.343614 7.018019 6.898326 0.000000 5.138819 6.392611 4.545337 5.239355 3.548390 5.264735 6.430499 6.392699 6.910322 7.443276 2.143080 5.804701 1.095907 6.134126 3.756159 4.137497 5.175953 7.071963 7.904241 7.118107 8.258975 7.998697 2.474182 0.000000 5.342970 6.075761 3.999634 5.101110 2.816534 4.460421 5.789415 6.289197 6.575344 6.637303 2.146547 5.846465 1.097525 6.521235 2.472081 3.487890 4.055598 7.161359 7.618562 6.285017 7.600295 6.979010 3.115653 1.867415 0.000000 3.341204 2.638410 5.321931 4.595437 5.094760 6.656011 7.301557 5.441397 6.757848 8.784279 5.346670 2.149054 6.475498 1.099216 6.003492 4.239817 7.370662 5.283142 7.522697 9.359569 9.305460 9.040028 4.833675 6.908977 7.171226 0.000000 2.674515 3.156305 4.654539 4.048753 4.252071 6.062323 6.836383 5.086970 6.403620 8.344517 4.038095 2.154245 5.074763 1.104413 5.247341 3.638134 6.727359 5.064474 7.259354 8.741635 8.910222 8.761992 3.344573 5.337327 5.916474 1.800842 0.000000 2.619248 3.200788 5.051206 4.000186 5.166671 6.345315 6.774845 4.595114 6.002401 8.282380 5.180090 2.158132 6.377884 1.103155 6.226086 4.630477 7.212058 4.208828 6.657063 8.843034 8.654692 8.732380 4.388489 6.679150 7.242907 1.804849 1.777264 0.000000 C12H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,11,5,9,8,6,7,12,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s4;s7s8;s7;s5;s1s2;s11;s12;s5;s5;s6;s8;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8612778 0.5037572 0.3598243 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= 6328 NPrTT= 32214 LenC2= 5892 LenP2D= 19853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.989909981470 -614.943838834445 0.046071147025 -615.146654225670 -0.202815391225 -615.190988276508 -0.044334050838 -615.293909229438 -0.102920952930 -615.301900701555 -0.007991472118 -615.302368213597 -0.000467512042 -615.302458454138 -0.000090240540 -615.302467129739 -0.000008675602 -615.302445811158 0.000021318581 -615.302444918586 0.000000892572 -615.302446125383 -0.000001206797 -615.302446146303 -0.000000020920 -615.302446194162 -0.000000047859 -615.302446197354 -0.000000003192 -615.302446197527 -0.000000000173 -615.302446197514 0.000000000013 -615.302446197541 -0.000000000027 -615.302446198 18 6.122003457444e+02 -3.129597100933e+03 1.054016556382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 2.40D+02 7.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 7.68D+01 2.51D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.17D-01 5.47D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 7.91D-05 9.18D-04. 50 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 6.34D-09 8.29D-06. 6 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 3.91D-13 5.42D-08. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 2.15D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.879 4.201 143.453 -5.733 10.095 95.598 261.455 2.012 255.802 -13.671 30.247 186.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316.800S Fri Feb 2 20:23:04 2018 -18.81221 -18.76869 -10.03910 -9.96332 -9.92220 -9.91831 -9.91382 -9.91084 -9.90724 -9.90585 -9.90563 -9.90518 -9.89396 -9.89059 -1.01384 -0.94292 -0.78715 -0.72917 -0.71157 -0.68458 -0.67977 -0.62433 -0.61690 -0.55823 -0.54879 -0.51150 -0.49068 -0.44580 -0.44452 -0.42701 -0.41594 -0.41110 -0.40369 -0.39331 -0.38086 -0.37348 -0.37171 -0.36668 -0.35238 -0.34758 -0.33514 -0.33106 -0.31902 -0.30817 -0.30475 -0.29652 -0.26673 -0.23657 -0.22670 -0.22198 -0.21126 -0.05495 -0.04159 -0.03585 -0.01793 0.05752 0.08562 0.08773 0.09805 0.11320 0.11647 0.12215 0.12603 0.13271 0.14378 0.14560 0.14940 0.15507 0.15987 0.16856 0.17269 0.17737 0.17943 0.18715 0.19999 0.21271 0.21889 0.23127 0.24435 0.25040 0.25304 0.26039 0.26405 0.27598 0.28504 0.29509 0.30315 0.30544 0.31706 0.32648 0.33858 0.35225 0.35732 0.35978 0.37346 0.38279 0.38540 0.38855 0.39576 0.40637 0.41570 0.42900 0.44017 0.44940 0.46100 0.47399 0.48634 0.49427 0.52596 0.53153 0.54479 0.54672 0.56790 0.58378 0.59083 0.62734 0.64053 0.65060 0.66962 0.69328 0.72986 0.74234 0.77159 0.80613 0.83156 0.85540 0.86707 0.87080 0.90124 0.91309 0.94924 0.97406 0.98158 1.00722 1.02042 1.04025 1.05466 1.06462 1.07696 1.09320 1.10512 1.11364 1.13529 1.17609 1.19106 1.19722 1.26107 1.27885 1.30910 1.32551 1.37433 1.44537 1.67358 1.75471 22.29600 22.36895 22.43139 22.53646 22.58510 22.60346 22.62756 22.65376 22.67230 22.69356 22.70964 22.79184 41.52850 41.54554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.301953 -0.210184 0.395229 0.248575 -0.643302 -0.542888 0.464896 -0.349255 -0.414290 -0.812844 -0.021507 0.234630 -0.590825 -0.747238 0.213659 0.249937 0.236148 0.244433 0.234964 0.229384 0.224002 0.235334 0.241656 0.215855 0.213725 0.248784 0.251544 0.251530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.301953 -0.210184 0.395229 0.248575 -0.179706 -0.306740 0.464896 -0.104822 -0.179327 -0.124123 0.220148 0.234630 -0.161245 0.004621 0.00000 -1.23715023e-01 1.12513821e-01 -5.28340896e-01 1.64879312e+02 4.20078624e+00 1.43453338e+02 -5.73251164e+00 1.00953412e+01 9.55978804e+01 -26.7978 -11.8600 -6.8594 -4.0255 0.0003 0.0004 0.0005 27.9970 34.7761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6570 27.8227 34.7621 56.0298 72.4744 75.0537 88.2289 127.4416 171.3955 242.6277 264.6808 299.0487 304.7244 358.3636 391.1361 444.3457 464.1751 485.8851 536.4932 556.6068 571.8668 615.8211 654.5887 706.2005 728.7757 768.4991 823.9602 854.0212 883.9789 899.2892 930.5289 942.7072 944.6242 954.9792 989.4596 1001.0961 1011.6722 1039.5825 1049.2594 1079.2133 1112.8607 1150.5011 1169.9200 1192.2151 1197.6090 1250.1773 1273.2947 1287.8671 1301.4447 1375.3398 1382.6792 1397.8368 1409.3752 1425.8273 1452.1443 1453.2046 1469.5880 1471.0408 1476.7449 1486.5121 1596.7693 1617.9636 1656.8117 1673.0541 2977.0533 2982.0278 3008.2338 3050.0341 3056.1303 3084.1266 3085.4711 3096.3624 3107.0296 3117.1512 3133.3288 3144.8141 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