Gaussian 09 GINC-KIMIK2023 CBGUSER 000192962 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6757.inp" -scrdir="/scratch/" chk=000192962.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 000192962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 3 30 4 5 19 4 6 15 16 17 7 8 18 9 10 20 21 22 23 24 25 12 26 13 27 12 13 14 28 29 31 32 33 1.4406 0.989 1.4903 1.503 1.0235 1.5504 1.5111 1.1148 1.1085 1.1129 1.5351 1.5346 1.1228 1.4021 1.4012 1.0937 1.097 1.0965 1.0944 1.0961 1.0976 1.3958 1.0883 1.3956 1.0935 1.4045 1.4039 1.4947 1.0875 1.0878 1.1 1.0982 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 4 4 5 1 1 1 4 4 6 2 2 2 3 3 16 2 2 2 7 7 8 3 3 9 5 5 5 20 20 21 5 5 5 23 23 24 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 11 11 11 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 30 5 19 19 4 6 15 6 15 15 3 16 17 16 17 17 7 8 18 8 18 18 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 13 14 14 11 28 28 11 29 29 31 32 33 32 33 33 108.8371 113.5879 110.0104 111.1329 109.5294 106.7286 106.8332 110.8513 111.391 111.3048 107.2506 113.6717 110.6639 110.3364 108.3669 106.4667 107.922 109.5804 111.2593 111.0248 108.6404 108.4236 119.6476 120.7063 119.6462 111.4347 111.2083 111.3956 107.8671 107.9701 106.7567 112.1811 110.8856 111.5534 107.3223 107.7518 106.8903 120.1696 120.2475 119.5825 120.2479 119.0844 120.6634 119.4057 120.2829 120.3084 120.2818 119.7355 119.9823 120.2475 119.6905 120.0618 110.6552 112.2145 112.3587 107.1764 107.2369 106.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 30 30 30 5 5 5 19 19 19 4 4 4 19 19 19 1 1 1 6 6 6 15 15 15 1 1 4 4 15 15 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 3 3 10 10 3 3 9 9 6 6 26 26 6 6 27 27 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 6 15 3 16 17 3 16 17 7 8 18 7 8 18 2 16 17 2 16 17 2 16 17 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 31 32 33 31 32 33 45.911 165.9749 -74.8617 148.081 -89.6797 30.0635 -86.6307 35.6086 155.3518 -89.234 149.7517 29.8628 146.0796 25.0653 -94.8236 -65.2882 170.4177 54.2128 177.2014 52.9072 -63.2977 52.6771 -71.6171 172.178 161.6572 -18.3328 -79.1332 100.8767 45.44 -134.5501 179.2391 -60.3701 58.5887 -60.6516 59.7392 178.6979 58.4905 178.8813 -62.1599 -65.1728 174.8453 55.8283 175.7085 55.7266 -63.2904 56.4364 -63.5455 177.4375 179.5602 -0.6733 -0.4496 179.3169 -179.7418 1.0055 0.2681 -178.9845 0.3577 -179.8693 -179.4104 0.3627 0.0059 -179.8373 179.2467 -0.5966 -0.082 -179.8545 -179.4534 0.7741 -0.0998 179.7429 179.2715 -0.8858 90.7481 -149.5915 -29.0855 -88.6176 31.0428 151.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6746 LenP2D= 22179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00220 0.00309 0.00352 0.00495 0.00566 0.00836 0.01467 0.01574 0.01739 0.02046 0.02080 0.02083 0.02099 0.02110 0.02114 0.02124 0.02273 0.04262 0.04778 0.04898 0.05352 0.05442 0.05476 0.05575 0.05594 0.05691 0.05861 0.06213 0.07154 0.07245 0.07922 0.08725 0.12176 0.13140 0.15297 0.15851 0.15960 0.15980 0.15998 0.15999 0.16000 0.16000 0.16004 0.16014 0.16033 0.16106 0.16209 0.16874 0.17363 0.17752 0.19416 0.19971 0.22043 0.22977 0.23669 0.24375 0.24992 0.25057 0.26036 0.28813 0.29249 0.30489 0.31430 0.31954 0.32364 0.32502 0.32722 0.32932 0.33665 0.33734 0.33887 0.33922 0.33977 0.34077 0.34170 0.34296 0.34325 0.34417 0.34796 0.35041 0.35098 0.35113 0.36645 0.41542 0.41609 0.41973 0.43862 0.45142 0.45494 0.45946 0.48586 0.49920 RFO step: Lambda=-4.74443939D-08. 1 2 3 0.00240097 0.00000269 0.00000000 0.00000186 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.75564 1.91130 2.80604 2.82714 1.94607 2.96004 2.87268 2.10793 2.09952 2.08582 2.91753 2.91372 2.10958 2.67692 2.67405 2.08902 2.08827 2.08696 2.09220 2.08616 2.08950 2.66903 2.07522 2.66823 2.06764 2.68140 2.68165 2.87216 2.07361 2.07395 2.09338 2.08727 2.08733 1.78760 2.04834 1.94893 1.93774 1.87152 1.93447 1.91790 1.94672 1.88812 1.90438 1.89123 1.98597 1.89068 1.92659 1.88716 1.87963 1.92821 1.89332 1.92434 1.93798 1.89033 1.88945 2.10048 2.11001 2.07227 1.92526 1.92168 1.95356 1.89766 1.88104 1.88306 1.94489 1.93103 1.92370 1.88099 1.89160 1.88999 2.10567 2.09171 2.08568 2.10155 2.06357 2.11766 2.05766 2.11205 2.11344 2.11202 2.08793 2.08319 2.11707 2.08555 2.08053 1.93991 1.94571 1.94674 1.87126 1.87172 1.88491 0.53799 2.66658 -1.51034 2.58796 -1.54520 0.54451 -1.42964 0.72039 2.81010 -1.30277 2.85238 0.78614 2.70960 0.58157 -1.48467 -0.75483 -2.94031 1.29089 -2.87574 1.22196 -0.83003 1.31289 -0.87259 -2.92457 2.81932 -0.35418 -1.37988 1.72980 0.70506 -2.46844 3.09212 -1.09663 0.99781 -1.08956 1.00487 3.09931 0.98283 3.07726 -1.11149 -1.06985 3.12091 1.03103 3.09128 0.99886 -1.09102 1.01836 -1.07406 3.11925 3.09641 -0.06268 -0.01395 3.11014 -3.10044 0.07126 0.00975 -3.10174 0.00418 3.13537 -3.11998 0.01122 0.00433 -3.12813 3.11486 -0.01760 0.00972 -3.12150 -3.12278 0.02919 -0.01397 3.11851 3.11852 -0.03218 1.58644 -2.61012 -0.50146 -1.54576 0.54086 2.64952 0.00010 0.00003 -0.00003 -0.00007 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00022 0.00009 -0.00002 -0.00016 -0.00006 0.00010 -0.00017 0.00009 0.00002 0.00000 0.00004 0.00006 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 0.00006 0.00001 0.00022 -0.00003 0.00005 -0.00010 0.00020 -0.00012 -0.00001 0.00004 0.00006 0.00002 -0.00012 0.00015 -0.00016 0.00003 0.00005 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0.00014 0.00007 0.00000 -0.00008 -0.00008 -0.00001 -0.00015 0.00004 -0.00010 0.00002 0.00003 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00008 0.00001 0.00010 0.00015 -0.00012 -0.00001 -0.00007 -0.00011 0.00014 0.00017 0.00009 0.00004 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 0.00013 0.00001 0.00003 -0.00011 -0.00005 -0.00002 0.00001 0.00000 0.00011 0.00000 -0.00011 -0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00005 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00028 0.00006 0.00022 -0.00054 -0.00049 -0.00051 -0.00021 -0.00016 -0.00018 -0.00003 -0.00013 -0.00016 -0.00033 -0.00044 -0.00047 0.00000 -0.00009 -0.00002 0.00016 0.00007 0.00014 -0.00006 -0.00016 -0.00008 -0.00080 -0.00098 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-0.00001 -0.00006 0.00005 0.00005 -0.00005 0.00004 -0.00011 0.00007 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00007 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00013 -0.00158 -0.00161 -0.00176 -0.00085 -0.00088 -0.00104 -0.00057 -0.00065 -0.00064 -0.00118 -0.00125 -0.00125 0.00039 0.00026 0.00050 0.00039 0.00026 0.00050 0.00012 0.00000 0.00023 -0.00216 -0.00228 -0.00226 -0.00238 -0.00207 -0.00219 -0.00163 -0.00156 -0.00175 -0.00143 -0.00136 -0.00155 -0.00166 -0.00159 -0.00178 -0.00096 -0.00103 -0.00092 -0.00106 -0.00113 -0.00102 -0.00085 -0.00092 -0.00081 -0.00005 -0.00002 0.00006 0.00009 0.00004 0.00017 -0.00008 0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00005 -0.00009 -0.00008 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00014 0.00013 0.00015 0.00016 0.00015 0.00018 2.75594 1.91139 2.80594 2.82690 1.94600 2.95999 2.87255 2.10792 2.09956 2.08585 2.91758 2.91383 2.10957 2.67693 2.67408 2.08901 2.08827 2.08696 2.09218 2.08615 2.08950 2.66903 2.07522 2.66821 2.06765 2.68140 2.68165 2.87220 2.07359 2.07393 2.09337 2.08725 2.08731 1.78745 2.04841 1.94904 1.93810 1.87137 1.93450 1.91773 1.94681 1.88814 1.90453 1.89136 1.98607 1.89067 1.92644 1.88726 1.87945 1.92822 1.89349 1.92440 1.93795 1.89024 1.88932 2.10047 2.11006 2.07222 1.92537 1.92168 1.95343 1.89765 1.88115 1.88298 1.94491 1.93102 1.92365 1.88104 1.89165 1.88994 2.10571 2.09159 2.08575 2.10158 2.06353 2.11767 2.05769 2.11204 2.11342 2.11198 2.08798 2.08318 2.11705 2.08558 2.08051 1.93984 1.94573 1.94677 1.87127 1.87173 1.88491 0.53797 2.66661 -1.51021 2.58638 -1.54681 0.54274 -1.43049 0.71951 2.80906 -1.30334 2.85173 0.78549 2.70843 0.58031 -1.48592 -0.75444 -2.94004 1.29139 -2.87536 1.22223 -0.82953 1.31302 -0.87259 -2.92434 2.81717 -0.35646 -1.38214 1.72742 0.70299 -2.47064 3.09049 -1.09820 0.99605 -1.09099 1.00351 3.09776 0.98117 3.07567 -1.11326 -1.07081 3.11988 1.03011 3.09022 0.99773 -1.09204 1.01751 -1.07498 3.11844 3.09636 -0.06270 -0.01389 3.11024 -3.10040 0.07143 0.00967 -3.10168 0.00417 3.13538 -3.12002 0.01119 0.00437 -3.12808 3.11477 -0.01768 0.00970 -3.12154 -3.12278 0.02917 -0.01396 3.11851 3.11851 -0.03221 1.58659 -2.60999 -0.50131 -1.54560 0.54101 2.64969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.009867 0.002401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 3 30 4 5 19 4 6 15 16 17 7 8 18 9 10 20 21 22 23 24 25 12 26 13 27 12 13 14 28 29 31 32 33 1.4582 1.0114 1.4849 1.4961 1.0298 1.5664 1.5202 1.1155 1.111 1.1038 1.5439 1.5419 1.1163 1.4166 1.415 1.1055 1.1051 1.1044 1.1071 1.104 1.1057 1.4124 1.0982 1.412 1.0941 1.4189 1.4191 1.5199 1.0973 1.0975 1.1078 1.1045 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 4 4 5 1 1 1 4 4 6 2 2 2 3 3 16 2 2 2 7 7 8 3 3 9 5 5 5 20 20 21 5 5 5 23 23 24 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 11 11 11 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 30 5 19 19 4 6 15 6 15 15 3 16 17 16 17 17 7 8 18 8 18 18 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 13 14 14 11 28 28 11 29 29 31 32 33 32 33 33 102.4219 117.3612 111.6652 111.0241 107.2301 110.837 109.8875 111.5389 108.1811 109.1128 108.3597 113.7875 108.3282 110.3856 108.1262 107.6948 110.4783 108.4791 110.2563 111.0382 108.308 108.2573 120.3486 120.8947 118.7321 110.3092 110.1039 111.931 108.7278 107.7756 107.8914 111.4342 110.64 110.2201 107.7727 108.3808 108.2884 120.646 119.8459 119.5006 120.4101 118.2339 121.333 117.8952 121.0115 121.0912 121.0096 119.6297 119.3581 121.2993 119.493 119.2056 111.1486 111.481 111.5401 107.2151 107.2419 107.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 30 30 30 5 5 5 19 19 19 4 4 4 19 19 19 1 1 1 6 6 6 15 15 15 1 1 4 4 15 15 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 3 3 10 10 3 3 9 9 6 6 26 26 6 6 27 27 13 13 14 14 12 12 14 14 12 12 12 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 4 6 15 3 16 17 3 16 17 7 8 18 7 8 18 2 16 17 2 16 17 2 16 17 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 31 32 33 31 32 30.8246 152.784 -86.536 148.2791 -88.5335 31.1979 -81.9121 41.2753 161.0067 -74.6433 163.4293 45.0424 155.2488 33.3214 -85.0654 -43.2484 -168.4672 73.9626 -164.7679 70.0133 -47.557 75.2233 -49.9955 -167.5658 161.5354 -20.2931 -79.0612 99.1103 40.3971 -141.4314 177.1654 -62.8325 57.17 -62.4272 57.5749 177.5774 56.3118 176.3138 -63.6836 -61.2982 178.815 59.0736 177.1173 57.2304 -62.5109 58.3478 -61.539 178.7196 177.4112 -3.5912 -0.7994 178.1982 -177.642 4.083 0.5585 -177.7165 0.2394 179.6437 -178.7616 0.6427 0.2478 -179.2288 178.4685 -1.0081 0.5571 -178.8488 -178.9219 1.6722 -0.8005 178.6777 178.6781 -1.8437 90.8966 -149.5487 -28.7315 -88.5657 30.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893692 0.000000 1.440637 2.448421 0.000000 2.443831 1.490251 1.550355 0.000000 3.953799 1.503012 3.749878 2.504493 0.000000 2.369012 3.799522 1.511137 2.520902 4.963758 0.000000 3.824647 2.456759 4.162542 3.249488 1.535123 5.342924 0.000000 5.177504 2.481957 4.929328 3.768105 1.534625 6.239086 2.530235 0.000000 3.666148 4.531582 2.518999 3.242927 5.737532 1.402050 6.388185 6.876174 0.000000 2.678764 4.717904 2.531644 3.453840 5.681999 1.401171 5.731696 7.089009 2.423322 0.000000 4.938924 6.497159 4.319765 5.078034 7.508806 2.808674 7.846226 8.840704 2.428613 2.427515 0.000000 4.772112 5.858648 3.805109 4.489674 6.976397 2.425080 7.562721 8.170212 1.395801 2.796642 1.404547 0.000000 4.062372 6.004993 3.813786 4.645800 6.932274 2.425122 7.018024 8.351539 2.797759 1.395629 1.403935 2.424901 0.000000 6.390098 7.961276 5.814342 6.520073 8.923099 4.303283 9.245873 10.265324 3.797607 3.796914 1.494667 2.514764 2.514560 0.000000 2.061165 2.658251 1.114807 2.215211 4.135446 2.179559 4.709156 5.040877 2.756475 3.348337 4.835560 4.105781 4.524314 6.304968 0.000000 3.398538 2.185466 2.197050 1.108543 3.057390 2.724379 4.092337 4.122773 2.951135 3.818532 4.927285 4.131101 4.791457 6.294311 2.638816 0.000000 2.637927 2.151691 2.174709 1.112857 2.582859 2.778042 2.962130 4.058222 3.669750 3.290712 5.038405 4.714545 4.427760 6.414894 3.112925 1.779521 0.000000 4.468893 2.177926 4.074812 2.600723 1.122752 5.032996 2.172318 2.169036 5.684101 5.705229 7.321589 6.806540 6.826267 8.658477 4.608126 2.859618 2.419480 0.000000 3.554856 1.023474 2.870675 2.076581 2.101370 4.194575 3.294715 2.489127 4.669506 5.303774 6.857456 6.034537 6.538746 8.311483 2.706632 2.364687 2.969251 2.714498 0.000000 4.862785 3.426384 5.206470 4.186417 2.186285 6.311978 1.093682 2.799279 7.336737 6.621587 8.698985 8.462040 7.851341 10.053094 5.784715 4.920926 3.767055 2.509379 4.181597 0.000000 3.758095 2.716339 4.323644 3.725915 2.185983 5.636022 1.097026 2.790066 6.740435 6.032846 8.261464 7.971878 7.383729 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85952 0.93957 0.91505 1.07115 1.29874 1.08941 0.30052 0.50740 0.36322 1.15943 0.83093 0.83543 0.79149 0.89809 0.92563 1.19993 0.10442 0.12406 0.47511 1.17442 0.81397 0.74265 0.59684 0.89933 0.90803 0.75320 0.09226 0.16095 0.03784 1.17437 0.81418 0.73474 0.63829 0.79431 0.92180 0.90796 0.04447 0.22146 0.22653 1.17442 0.81421 0.73617 0.53155 0.82939 0.84069 0.89595 0.02603 0.06065 0.12153 1.17435 0.81392 0.75499 0.39944 0.89165 0.86046 0.85703 -0.13774 -0.04588 -0.00022 1.17425 0.81429 0.72980 0.66427 0.92282 0.90742 0.88631 0.23215 0.18958 0.15896 1.17422 0.81430 0.72611 0.69084 0.88806 0.91210 0.92430 0.16706 0.22117 0.21906 1.17434 0.81401 0.75020 0.53312 0.91553 0.86618 0.85380 0.11696 0.22328 0.18661 1.17436 0.81399 0.75220 0.54548 0.91671 0.85077 0.85907 0.07498 0.17880 0.21948 1.17438 0.81404 0.75915 0.36361 0.89484 0.85292 0.84557 -0.10906 -0.03960 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AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673551 0.000000 1.458223 2.474612 0.000000 2.435804 1.484895 1.566383 0.000000 3.826962 1.496057 3.800369 2.546583 0.000000 2.452411 3.814519 1.520157 2.552024 4.959734 0.000000 3.838425 2.497586 4.190105 3.195593 1.543892 5.125429 0.000000 4.789254 2.465328 4.921066 3.832581 1.541875 6.248917 2.543644 0.000000 3.755003 4.674984 2.548253 3.292836 5.829606 1.416567 6.205858 7.103617 0.000000 2.806267 4.618744 2.553866 3.481391 5.554384 1.415044 5.319900 6.907661 2.436432 0.000000 5.103083 6.533448 4.384931 5.138945 7.465819 2.865478 7.395309 8.888830 2.464382 2.467645 0.000000 4.894634 5.975165 3.849537 4.542012 7.021702 2.457886 7.244845 8.374393 1.412391 2.816911 1.418938 0.000000 4.209733 5.930913 3.850790 4.679733 6.795968 2.453308 6.504457 8.209534 2.810858 1.411969 1.419068 2.431308 0.000000 6.583590 8.011608 5.904277 6.598720 8.874654 4.385200 8.732340 10.330193 3.859821 3.862391 1.519882 2.558446 2.559563 0.000000 2.115973 2.832321 1.115469 2.188193 4.302327 2.159996 4.964206 5.189651 2.721883 3.377714 4.877419 4.102086 4.559941 6.374209 0.000000 3.399510 2.184060 2.213669 1.111020 3.097967 2.895670 4.005304 4.275650 3.141217 4.031503 5.205400 4.367097 5.044060 6.602174 2.466850 0.000000 2.777878 2.110450 2.178905 1.103767 2.613391 2.681081 2.793456 4.108880 3.513609 3.223092 4.889502 4.534485 4.314092 6.270373 3.080997 1.788332 0.000000 4.556835 2.154264 4.223137 2.731940 1.116340 5.193837 2.170855 2.168428 5.859190 5.849685 7.483185 6.971636 6.964843 8.823356 4.721675 2.933268 2.656093 0.000000 3.208675 1.029816 2.878908 2.096311 2.098610 4.302365 3.365735 2.501136 4.983210 5.291125 7.076918 6.354315 6.597335 8.568958 2.832118 2.416190 2.967139 2.630443 0.000000 4.934913 3.456708 5.259972 4.159509 2.188698 6.126716 1.105462 2.814337 7.156020 6.258333 8.242702 8.133646 7.359303 9.513332 6.032072 4.843857 3.665380 2.483866 4.229820 0.000000 3.567940 2.775146 4.284457 3.637949 2.185778 5.310390 1.105066 2.771846 6.527639 5.404690 7.677553 7.598225 6.660587 9.043326 5.015524 4.592124 3.390295 3.093240 3.567830 1.796571 0.000000 3.564526 2.757924 3.816311 2.910632 2.208359 4.464076 1.104370 3.516522 5.547769 4.491573 6.483695 6.453095 5.574226 7.762471 4.754246 3.746075 2.182763 2.555868 3.758367 1.785245 1.786240 0.000000 5.237059 2.744160 5.146882 4.045027 2.202452 6.510521 3.515442 1.107146 7.193954 7.355395 9.183874 8.509300 8.646188 10.635384 5.205442 4.238985 4.524772 2.512336 2.373401 3.815008 3.806997 4.380359 0.000000 5.703955 3.434635 5.874841 4.694090 2.189997 7.123160 2.776450 1.103951 7.985796 7.683923 9.651179 9.200038 8.940656 11.049467 6.228142 5.107402 4.783486 2.519741 3.570032 2.593817 3.086355 3.810359 1.786234 0.000000 4.544436 2.707050 4.960034 4.174577 2.185975 6.367381 2.813295 1.105715 7.344998 6.953180 9.099419 8.645886 8.316112 10.571747 5.181824 4.788595 4.522030 3.093525 2.703324 3.211174 2.586797 3.815399 1.794554 1.790921 0.000000 4.128529 4.596310 2.755588 3.310711 5.811620 2.181965 6.450168 6.959321 1.098157 3.434623 3.452750 2.174477 3.908758 4.731961 2.549715 2.866980 3.790268 5.777250 4.689343 7.395391 6.817275 5.934179 6.880634 7.880765 7.250240 0.000000 2.407039 4.468641 2.735645 3.615040 5.289319 2.159720 4.822807 6.576377 3.419954 1.094147 3.463768 3.910603 2.190330 4.748388 3.662982 4.406417 3.281163 5.742647 5.229370 5.752783 4.736513 4.027993 7.154782 7.307025 6.501930 4.328044 0.000000 5.870446 6.749482 4.722159 5.312140 7.795970 3.447608 8.137616 9.117009 2.175172 3.914134 2.178109 1.097305 3.428532 2.761952 4.811968 4.944181 5.369470 7.649432 7.030623 9.000216 8.551859 7.371217 9.153097 9.944381 9.448403 2.495682 5.007664 0.000000 4.832519 6.682166 4.725768 5.523851 7.433562 3.443019 6.935544 8.848489 3.908223 2.173463 2.176717 3.427634 1.097487 2.761148 5.499697 5.986766 5.037905 7.641593 7.421782 7.723351 7.022917 5.959266 9.382155 9.516128 8.907470 5.006020 2.521388 4.338192 0.000000 1.011415 1.962602 1.945222 2.292272 3.016350 3.225365 3.112424 3.835248 4.457733 3.665684 5.956327 5.675756 5.076818 7.445125 2.484899 3.320681 2.698203 3.882752 2.521822 4.206442 2.775106 3.100757 4.333020 4.753661 3.537054 4.687099 3.211306 6.615672 5.683379 0.000000 7.089637 8.258293 6.366104 6.825830 8.969609 4.884264 8.778930 10.470725 4.364142 4.353583 2.179930 3.100223 3.084856 1.107770 6.927784 6.774530 6.363004 8.804641 8.869901 9.461843 9.193801 7.763743 10.796439 11.107572 10.804007 5.200597 5.199847 3.217023 3.188876 7.873256 0.000000 6.871951 8.562864 6.403608 7.216927 9.419682 4.903709 9.137330 10.866190 4.610900 4.120801 2.181638 3.426600 2.729871 1.104537 6.917553 7.357091 6.851205 9.460270 9.166564 9.918820 9.347465 8.149544 11.247224 11.578260 11.024430 5.555379 4.836546 3.747869 2.524506 7.776807 1.780846 0.000000 7.199166 8.578564 6.402438 7.144155 9.529533 4.905261 9.526111 10.948597 4.113457 4.620357 2.182400 2.720320 3.435024 1.104569 6.706407 7.022235 6.943550 9.449656 9.034321 10.339456 9.850416 8.600094 11.161068 11.714766 11.202528 4.807322 5.577354 2.509442 3.758628 8.074451 1.781179 1.787175 0.000000 1.7904931 0.2572403 0.2513815 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= 172 173 173 173 173 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7503 NPrTT= 37479 LenC2= 6754 LenP2D= 22226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.44D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.508508150415 -597.609817022963 -0.101308872548 -597.817438703499 -0.207621680536 -597.824987754149 -0.007549050651 -597.829820265201 -0.004832511052 -597.830180904029 -0.000360638827 -597.830196995532 -0.000016091503 -597.830199122640 -0.000002127108 -597.830161412795 0.000037709845 -597.830161689039 -0.000000276243 -597.830161668940 0.000000020098 -597.830161799427 -0.000000130487 -597.830161803413 -0.000000003987 -597.830161803547 -0.000000000133 -597.830161803579 -0.000000000033 -597.830161803573 0.000000000006 -597.830161804 16 5.951648776352e+02 -3.138135795825e+03 1.071720792229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.44048125e-01 6.11130878e-02 1.03397979e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 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 1 1 1 1 1 -0.004510696 -0.008899274 -0.016172003 0.001243308 -0.015339506 0.008108710 0.003915100 -0.002506558 0.000829386 -0.000254698 0.007122057 -0.005801701 -0.000411732 0.003807360 -0.003752414 -0.007275624 0.007851098 -0.002307598 0.000653803 -0.002674614 -0.000426803 -0.001985694 -0.001617532 -0.000629439 -0.002890536 0.002495330 0.003383140 -0.006759023 -0.007870726 -0.007735265 0.007502890 -0.000446542 0.000434705 0.001465770 0.001681629 0.002621221 0.000643130 -0.001409558 -0.000222027 0.011241921 -0.002653114 0.001923609 0.000924767 -0.000395385 0.009419081 -0.000104771 0.001605097 0.002378649 -0.001787040 0.005366508 -0.002552308 -0.000583614 0.003689167 -0.003012708 -0.001919946 0.005393986 0.001524389 -0.005072393 -0.006455488 0.002585151 -0.002191280 0.005385985 -0.002421640 0.005482002 -0.003184443 -0.000211511 0.002228912 0.004188497 0.006825240 -0.003518284 -0.004481779 0.001395668 0.000484826 0.002911103 -0.005586930 -0.003175944 0.005142251 0.002440213 -0.000665333 0.001756739 -0.000046195 0.004213092 0.002895496 0.003884035 0.003623541 -0.004037216 -0.002863298 -0.004895870 0.003052172 0.003427016 0.001723106 -0.003757176 0.003676144 0.001153935 -0.002349780 -0.003549753 0.001502373 0.003734215 0.002435237 0.016172003 0.004572095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -597.839446140581 -597.839499713159 -0.000053572578 -597.839578679411 -0.000078966251 -597.839578615553 0.000000063857 -597.839578977052 -0.000000361498 -597.839579003967 -0.000000026916 -597.839579022421 -0.000000018454 -597.839579022962 -0.000000000540 -597.839579023013 -0.000000000052 -597.839579022999 0.000000000014 -597.839579023 10 5.946766425399e+02 -3.131345571099e+03 1.068566640240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729232 -13.998936 -9.942129 -9.940104 -9.925146 -9.904700 -9.899575 -9.895373 -9.894161 -9.893472 -9.890882 -9.887180 -9.885681 -9.885283 -0.908580 -0.830251 -0.767549 -0.710817 -0.696160 -0.660942 -0.646459 -0.625437 -0.602426 -0.549400 -0.537198 -0.525502 -0.500566 -0.449858 -0.436498 -0.432368 -0.418909 -0.407984 -0.397595 -0.388747 -0.382207 -0.364297 -0.358722 -0.355819 -0.348575 -0.339529 -0.333955 -0.327284 -0.319946 -0.309675 -0.301656 -0.295790 -0.291176 -0.283460 -0.258547 -0.214263 -0.207263 -0.199460 -0.185793 -0.026879 -0.022963 0.053374 0.088744 0.090919 0.094517 0.095592 0.104163 0.105734 0.110220 0.116815 0.121322 0.137078 0.145174 0.149239 0.160259 0.164646 0.165480 0.168249 0.170524 0.172188 0.175225 0.178252 0.185153 0.191824 0.203395 0.210576 0.218949 0.227704 0.236346 0.243378 0.252498 0.256526 0.260482 0.275863 0.278522 0.292558 0.298566 0.313457 0.322770 0.326184 0.337120 0.338980 0.344028 0.356293 0.365679 0.373290 0.377375 0.381381 0.393723 0.402144 0.406143 0.419086 0.421842 0.426436 0.430423 0.439902 0.457397 0.460272 0.464043 0.484860 0.497813 0.511650 0.532919 0.555393 0.577184 0.627643 0.643001 0.648236 0.665735 0.684853 0.712015 0.718719 0.753790 0.770861 0.791469 0.812252 0.838186 0.869127 0.895474 0.914395 0.937284 0.955201 0.962727 0.969652 0.975533 1.002180 1.012000 1.024362 1.044959 1.048854 1.055711 1.059655 1.075733 1.087446 1.092660 1.108985 1.128190 1.138388 1.152292 1.177182 1.207870 1.239709 1.259423 1.278269 1.302090 1.360113 1.367809 1.476260 1.518514 1.765562 22.335098 22.490875 22.537503 22.581509 22.591802 22.617653 22.627569 22.639338 22.653341 22.677418 22.725393 22.800191 31.496279 41.564980 29.117997 22.049354 15.959017 15.961422 15.957885 15.956710 15.954575 15.954804 15.956580 15.955118 15.955003 15.954508 15.956722 15.956237 2.402459 1.817975 1.498260 1.517882 1.514411 1.599351 1.529804 1.343600 1.551769 1.588483 1.410259 1.354122 1.411859 1.113068 1.220090 1.314279 1.285020 1.170639 1.193564 1.270848 1.315054 0.930648 1.191175 1.286453 1.156751 1.113033 1.228396 1.246558 1.277255 1.175185 1.240699 1.128116 1.568838 1.404144 2.020097 1.167426 1.557236 1.804786 1.772798 1.361895 1.466919 1.259683 1.295752 1.369001 1.118273 1.209847 1.108360 1.475905 1.140811 1.208256 1.206544 1.526186 1.129689 1.334213 1.150259 1.138329 1.180409 1.223925 1.144827 1.175762 1.264446 1.059616 1.219120 1.095816 0.999595 1.227212 1.439906 1.409116 1.377702 1.626772 1.436198 1.444871 1.380184 1.270344 1.421322 1.615552 1.499511 1.470233 1.353156 1.756918 1.531975 1.341327 1.642269 1.347253 1.865716 1.609753 1.972672 2.127637 2.038757 2.177471 2.260479 2.004092 2.064619 2.032872 2.008963 1.819932 1.948171 1.875489 1.900098 2.113986 1.930508 1.944473 1.700637 2.272998 2.184405 2.333533 3.405721 2.363510 2.441880 1.889637 2.110794 2.309103 2.512279 2.219521 2.411571 2.655691 2.776742 2.934236 3.017778 2.932484 3.006592 2.861243 3.046594 2.841465 2.997468 3.036648 2.957444 2.878813 2.649081 2.871906 2.786068 2.899111 2.621661 2.634191 2.681337 2.765036 2.668020 2.656931 2.668036 2.595248 2.649254 2.643814 2.706622 2.623863 2.786009 2.945350 2.841839 3.040204 3.450253 4.946125 57.409508 57.412752 57.416196 57.406187 57.408030 57.389428 57.397044 57.382521 57.387618 57.384844 57.397065 57.382793 80.072004 105.847471 5.946766425399D+02 PT1887.300S 2017-10-18T12:46:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H H H H -0.476876 -0.344505 -0.179505 -0.478103 -0.030595 0.432005 -0.679849 -0.737223 -0.434040 -0.385842 0.460390 -0.411279 -0.397325 -0.824018 0.208340 0.229947 0.239094 0.197595 0.264498 0.207611 0.218963 0.228150 0.218279 0.224668 0.225774 0.231012 0.282938 0.232430 0.233869 0.361107 0.233065 0.225811 0.223618 0.00000 -9.90470 -9.89958 -9.89537 -9.89416 -9.89347 -9.89088 -9.88718 -9.88568 -9.88528 -0.90858 -0.83025 -0.76755 -0.71082 -0.69616 -0.66094 -0.64646 -0.62544 -0.60243 -0.54940 -0.53720 -0.52550 -0.50057 -0.44986 -0.43650 -0.43237 -0.41891 -0.40798 -0.39759 -0.38875 -0.38221 -0.36430 -0.35872 -0.35582 -0.34857 -0.33953 -0.33396 -0.32728 -0.31995 -0.30967 -0.30166 -0.29579 -0.29118 -0.28346 -0.25855 -0.21426 -0.20726 -0.19946 -0.18579 -0.02688 -0.02296 0.05337 0.08874 0.09092 0.09452 0.09559 0.10416 0.10573 0.11022 0.11682 0.12132 0.13708 0.14517 0.14924 0.16026 0.16465 0.16548 0.16825 0.17052 0.17219 0.17523 0.17825 0.18515 0.19182 0.20340 0.21058 0.21895 0.22770 0.23635 0.24338 0.25250 0.25653 0.26048 0.27586 0.27852 0.29256 0.29857 0.31346 0.32277 0.32618 0.33712 0.33898 0.34403 0.35629 0.36568 0.37329 0.37738 0.38138 0.39372 0.40214 0.40614 0.41909 0.42184 0.42644 0.43042 0.43990 0.45740 0.46027 0.46404 0.48486 0.49781 0.51165 0.53292 0.55539 0.57718 0.62764 0.64300 0.64824 0.66573 0.68485 0.71201 0.71872 0.75379 0.77086 0.79147 0.81225 0.83819 0.86913 0.89547 0.91440 0.93728 0.95520 0.96273 0.96965 0.97553 1.00218 1.01200 1.02436 1.04496 1.04885 1.05571 1.05966 1.07573 1.08745 1.09266 1.10899 1.12819 1.13839 1.15229 1.17718 1.20787 1.23971 1.25942 1.27827 1.30209 1.36011 1.36781 1.47626 1.51851 1.76556 22.33510 22.49088 22.53750 22.58151 22.59180 22.61765 22.62757 22.63934 22.65334 22.67742 22.72539 22.80019 31.49628 41.56498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72923 -13.99894 -9.94213 -9.94010 -9.92515 -9.90470 -9.89958 -9.89537 -9.89416 -9.89347 -9.89088 -9.88718 -9.88568 -9.88528 -0.90858 -0.83025 -0.76755 -0.71082 -0.69616 -0.66094 -0.64646 -0.62544 -0.60243 -0.54940 -0.53720 -0.52550 -0.50057 -0.44986 -0.43650 -0.43237 -0.41891 -0.40798 -0.39759 -0.38875 -0.38221 -0.36430 -0.35872 -0.35582 -0.34857 -0.33953 -0.33396 -0.32728 -0.31995 -0.30967 -0.30166 -0.29579 -0.29118 -0.28346 -0.25855 -0.21426 -0.20726 -0.19946 -0.18579 -0.02688 -0.02296 0.05337 0.08874 0.09092 0.09452 0.09559 0.10416 0.10573 0.11022 0.11682 0.12132 0.13708 0.14517 0.14924 0.16026 0.16465 0.16548 0.16825 0.17052 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85945 0.94199 0.92885 1.05742 1.31418 1.06720 0.27934 0.52331 0.37182 1.15937 0.83104 0.82593 0.78473 0.90784 0.93141 1.20069 0.11196 0.13752 0.50052 1.17442 0.81400 0.73758 0.61924 0.88116 0.92381 0.74857 0.07147 0.17890 0.04048 1.17436 0.81419 0.73392 0.63090 0.78152 0.94128 0.90170 0.03545 0.22212 0.20443 1.17442 0.81422 0.73592 0.53145 0.82561 0.82727 0.91090 0.01782 0.04432 0.15212 1.17439 0.81396 0.75533 0.41053 0.88449 0.84532 0.85916 -0.12339 -0.01981 -0.04743 1.17427 0.81433 0.72778 0.67474 0.92202 0.88251 0.90015 0.22254 0.15633 0.18530 1.17425 0.81431 0.72511 0.69623 0.87482 0.90955 0.92374 0.15069 0.21926 0.22210 1.17438 0.81405 0.74949 0.54902 0.90090 0.85905 0.85584 0.10738 0.23114 0.18324 1.17439 0.81401 0.75188 0.55818 0.90807 0.83349 0.86986 0.10770 0.16697 0.21347 1.17443 0.81407 0.75767 0.39259 0.88035 0.83937 0.84928 -0.09379 -0.00897 -0.04091 1.17440 0.81406 0.75074 0.54570 0.90312 0.84982 0.85752 0.14598 0.14988 0.20233 1.17440 0.81405 0.75069 0.55120 0.90132 0.85076 0.85763 0.09471 0.22346 0.16119 1.17420 0.81432 0.72373 0.72822 0.87901 0.92170 0.92791 0.16287 0.23254 0.24481 0.51653 0.28692 0.51442 0.26381 0.51418 0.24985 0.51650 0.28447 0.50433 0.22439 0.50990 0.28171 0.50863 0.27336 0.51194 0.26404 0.51098 0.27937 0.50970 0.26903 0.50809 0.26744 0.51668 0.25904 0.51082 0.20987 0.51686 0.25836 0.51655 0.25846 0.46285 0.17809 0.50738 0.26060 0.51014 0.26522 0.51042 0.26719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H H H H -0.475910 -0.391005 -0.189633 -0.439876 -0.034056 0.447456 -0.659954 -0.710071 -0.424494 -0.398003 0.435922 -0.393542 -0.379407 -0.809315 0.196550 0.221777 0.235969 0.199036 0.271281 0.208383 0.218016 0.224021 0.209649 0.221266 0.224474 0.224279 0.279311 0.224778 0.224989 0.359058 0.232021 0.224636 0.222393 0.00000 -8.25882884e-01 -1.01227843e-01 1.22597490e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0992 -0.2573 3.1161 3.7660 -70.4093 -83.0786 -90.0658 -3.0903 -1.6283 5.8071 10.7752 -1.8940 -8.8812 -3.0903 -1.6283 5.8071 15.8363 19.9023 8.4712 4.1876 -5.3280 13.6429 12.4379 0.9149 4.7370 5.7630 -4923.5520 -531.2019 -468.5780 11.0281 24.0627 21.0042 -29.2222 16.8252 -16.6187 -926.5359 -926.3654 -158.2891 14.0132 -5.4172 8.8824 0 -597.839579 7.078E-9 2.765E-5 8.0111111,-1.4081533,-6.6029578,-2.2975446,-1.210621,4.31744 C01[X(C12H19N1O1)] -0.8258829 -0.1012278 1.2259749 @ -0.000015564 -0.000005164 -0.000092435 -0.000038266 -0.000071277 0.000039255 0.000045996 0.000030297 0.000151642 -0.000026293 0.000041967 -0.000067088 0.000093234 0.000071017 -0.000038826 -0.000040437 -0.000004689 -0.000009540 -0.000025932 -0.000011925 0.000013238 -0.000035069 0.000014064 0.000018231 0.000019465 0.000000282 0.000000993 0.000016804 -0.000011567 0.000010542 -0.000018432 -0.000003683 -0.000006097 0.000007481 0.000010641 0.000014438 0.000006168 -0.000010234 -0.000006570 0.000008830 0.000001196 -0.000000727 -0.000008162 -0.000008743 -0.000019288 0.000024916 -0.000006634 0.000016119 -0.000003196 -0.000007127 0.000007528 -0.000011812 -0.000005884 -0.000002421 0.000024677 0.000002751 -0.000013172 0.000000832 -0.000003376 -0.000005201 -0.000000367 -0.000000311 -0.000001941 0.000010358 0.000008972 -0.000003319 0.000000784 -0.000005504 -0.000001662 0.000001420 0.000001438 -0.000008175 0.000003348 -0.000000827 -0.000002549 -0.000008055 -0.000002796 -0.000001501 -0.000004822 0.000001061 -0.000000960 -0.000000536 -0.000007504 -0.000004399 -0.000001414 0.000002256 0.000003645 -0.000028415 -0.000005519 0.000006665 -0.000002388 -0.000003149 -0.000000083 0.000003609 -0.000000772 0.000006170 0.000001240 -0.000009255 -0.000002513 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000192962 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7443.inp" -scrdir="/scratch/" chk=000192962-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 000192962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000060 0.120942 0.030108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.920646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.2627311439 178 412 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673551 0.000000 1.458223 2.474612 0.000000 2.435803 1.484894 1.566383 0.000000 3.826962 1.496057 3.800369 2.546583 0.000000 2.452410 3.814519 1.520156 2.552024 4.959733 0.000000 3.838425 2.497585 4.190105 3.195593 1.543891 5.125428 0.000000 4.789254 2.465327 4.921065 3.832581 1.541875 6.248917 2.543644 0.000000 3.755002 4.674985 2.548252 3.292836 5.829607 1.416567 6.205858 7.103617 0.000000 2.806266 4.618744 2.553865 3.481391 5.554384 1.415043 5.319901 6.907661 2.436431 0.000000 5.103083 6.533449 4.384931 5.138946 7.465820 2.865478 7.395310 8.888830 2.464382 2.467645 0.000000 4.894634 5.975166 3.849537 4.542013 7.021702 2.457886 7.244845 8.374393 1.412392 2.816910 1.418937 0.000000 4.209732 5.930912 3.850789 4.679733 6.795967 2.453308 6.504456 8.209534 2.810858 1.411968 1.419069 2.431307 0.000000 6.583590 8.011608 5.904277 6.598721 8.874654 4.385200 8.732341 10.330193 3.859821 3.862392 1.519882 2.558446 2.559564 0.000000 2.115973 2.832322 1.115469 2.188193 4.302327 2.159996 4.964206 5.189651 2.721883 3.377713 4.877419 4.102086 4.559940 6.374209 0.000000 3.399510 2.184060 2.213670 1.111021 3.097967 2.895671 4.005304 4.275650 3.141217 4.031503 5.205400 4.367098 5.044060 6.602175 2.466851 0.000000 2.777877 2.110450 2.178904 1.103766 2.613391 2.681080 2.793456 4.108879 3.513609 3.223092 4.889502 4.534486 4.314092 6.270373 3.080997 1.788332 0.000000 4.556835 2.154265 4.223137 2.731940 1.116341 5.193837 2.170855 2.168428 5.859190 5.849685 7.483186 6.971636 6.964843 8.823357 4.721676 2.933268 2.656093 0.000000 3.208676 1.029816 2.878908 2.096310 2.098611 4.302364 3.365736 2.501136 4.983210 5.291124 7.076918 6.354315 6.597334 8.568958 2.832118 2.416190 2.967139 2.630443 0.000000 4.934913 3.456708 5.259972 4.159509 2.188698 6.126715 1.105462 2.814337 7.156020 6.258333 8.242702 8.133647 7.359303 9.513333 6.032072 4.843857 3.665380 2.483866 4.229820 0.000000 3.567940 2.775146 4.284457 3.637948 2.185778 5.310389 1.105067 2.771847 6.527639 5.404690 7.677553 7.598225 6.660587 9.043326 5.015524 4.592125 3.390295 3.093240 3.567830 1.796571 0.000000 3.564525 2.757924 3.816310 2.910632 2.208359 4.464075 1.104370 3.516522 5.547768 4.491573 6.483695 6.453095 5.574225 7.762471 4.754246 3.746075 2.182763 2.555868 3.758367 1.785246 1.786240 0.000000 5.237059 2.744160 5.146882 4.045027 2.202452 6.510521 3.515441 1.107145 7.193954 7.355395 9.183874 8.509301 8.646188 10.635385 5.205442 4.238985 4.524772 2.512336 2.373401 3.815008 3.806997 4.380359 0.000000 5.703955 3.434636 5.874841 4.694089 2.189997 7.123160 2.776450 1.103951 7.985797 7.683923 9.651180 9.200039 8.940656 11.049468 6.228143 5.107402 4.783486 2.519742 3.570033 2.593817 3.086355 3.810359 1.786234 0.000000 4.544436 2.707050 4.960034 4.174577 2.185975 6.367381 2.813295 1.105715 7.344998 6.953180 9.099420 8.645887 8.316111 10.571747 5.181824 4.788595 4.522030 3.093526 2.703324 3.211174 2.586797 3.815399 1.794555 1.790921 0.000000 4.128529 4.596310 2.755587 3.310711 5.811621 2.181965 6.450168 6.959321 1.098157 3.434623 3.452751 2.174477 3.908758 4.731962 2.549715 2.866981 3.790268 5.777250 4.689343 7.395392 6.817275 5.934178 6.880634 7.880765 7.250240 0.000000 2.407039 4.468641 2.735645 3.615040 5.289319 2.159719 4.822807 6.576377 3.419954 1.094147 3.463768 3.910603 2.190329 4.748388 3.662983 4.406418 3.281164 5.742647 5.229370 5.752784 4.736514 4.027993 7.154783 7.307025 6.501931 4.328045 0.000000 5.870446 6.749482 4.722158 5.312141 7.795971 3.447608 8.137616 9.117009 2.175172 3.914133 2.178108 1.097305 3.428532 2.761951 4.811968 4.944181 5.369470 7.649432 7.030623 9.000216 8.551859 7.371216 9.153097 9.944381 9.448403 2.495683 5.007663 0.000000 4.832518 6.682165 4.725767 5.523851 7.433561 3.443019 6.935544 8.848488 3.908223 2.173462 2.176717 3.427633 1.097487 2.761148 5.499696 5.986766 5.037905 7.641592 7.421782 7.723351 7.022916 5.959265 9.382155 9.516128 8.907469 5.006020 2.521388 4.338192 0.000000 1.011415 1.962601 1.945222 2.292271 3.016350 3.225364 3.112425 3.835248 4.457733 3.665684 5.956327 5.675755 5.076817 7.445125 2.484898 3.320681 2.698202 3.882752 2.521822 4.206443 2.775106 3.100757 4.333020 4.753661 3.537054 4.687099 3.211306 6.615672 5.683379 0.000000 7.089637 8.258293 6.366104 6.825831 8.969610 4.884265 8.778931 10.470725 4.364143 4.353584 2.179931 3.100223 3.084856 1.107770 6.927784 6.774531 6.363005 8.804642 8.869902 9.461844 9.193802 7.763743 10.796439 11.107573 10.804007 5.200598 5.199848 3.217023 3.188876 7.873256 0.000000 6.871951 8.562864 6.403608 7.216927 9.419682 4.903709 9.137330 10.866190 4.610900 4.120801 2.181637 3.426600 2.729871 1.104536 6.917553 7.357092 6.851205 9.460270 9.166564 9.918820 9.347464 8.149544 11.247225 11.578260 11.024430 5.555379 4.836545 3.747869 2.524506 7.776807 1.780846 0.000000 7.199167 8.578565 6.402438 7.144156 9.529534 4.905262 9.526112 10.948597 4.113457 4.620358 2.182400 2.720320 3.435025 1.104569 6.706407 7.022235 6.943550 9.449656 9.034321 10.339457 9.850416 8.600094 11.161069 11.714767 11.202528 4.807323 5.577355 2.509442 3.758629 8.074451 1.781179 1.787175 0.000000 C12H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,9,10,4,5,11,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s5;s5;s6;s6;;s9s11;s10s11;s11;s3;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7904936 0.2572403 0.2513815 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= 7503 NPrTT= 37479 LenC2= 6754 LenP2D= 22226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.44D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.538222897841 -597.630071584117 -0.091848686276 -597.824016346145 -0.193944762027 -597.833763924758 -0.009747578613 -597.839216230924 -0.005452306166 -597.839643946728 -0.000427715805 -597.839665732057 -0.000021785329 -597.839669125080 -0.000003393023 -597.839607922133 0.000061202947 -597.839607998891 -0.000000076758 -597.839608071076 -0.000000072185 -597.839608141545 -0.000000070469 -597.839608147603 -0.000000006057 -597.839608147682 -0.000000000080 -597.839608147702 -0.000000000020 -597.839608147694 0.000000000008 -597.839608148 16 5.946765705645e+02 -3.131345521828e+03 1.068566611972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783586. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.42D+02 6.40D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 5.96D+01 1.67D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.98D-01 5.38D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 3.09D-05 7.36D-04. 48 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 3.11D-09 4.44D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 1.66D-13 2.95D-08. 1 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 1.52D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.277 5.774 132.181 -13.028 7.317 99.779 279.375 11.348 253.951 -34.566 25.778 170.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1604.300S 2017-10-18T12:53:20.000+02:00 -18.72924 -13.99893 -9.94213 -9.94010 -9.92514 -9.90470 -9.89957 -9.89537 -9.89416 -9.89347 -9.89089 -9.88719 -9.88568 -9.88528 -0.90858 -0.83025 -0.76755 -0.71082 -0.69616 -0.66094 -0.64646 -0.62544 -0.60243 -0.54940 -0.53720 -0.52550 -0.50057 -0.44985 -0.43649 -0.43237 -0.41891 -0.40799 -0.39760 -0.38875 -0.38221 -0.36430 -0.35872 -0.35582 -0.34857 -0.33953 -0.33395 -0.32729 -0.31995 -0.30967 -0.30166 -0.29580 -0.29118 -0.28346 -0.25855 -0.21426 -0.20726 -0.19946 -0.18579 -0.02688 -0.02297 0.05338 0.08875 0.09091 0.09451 0.09559 0.10416 0.10573 0.11022 0.11682 0.12132 0.13708 0.14517 0.14924 0.16026 0.16464 0.16548 0.16825 0.17053 0.17219 0.17523 0.17826 0.18515 0.19183 0.20338 0.21058 0.21894 0.22770 0.23634 0.24337 0.25251 0.25653 0.26047 0.27586 0.27852 0.29256 0.29853 0.31345 0.32275 0.32618 0.33709 0.33902 0.34402 0.35626 0.36569 0.37329 0.37738 0.38139 0.39373 0.40213 0.40613 0.41905 0.42178 0.42645 0.43044 0.43985 0.45743 0.46029 0.46408 0.48487 0.49782 0.51165 0.53296 0.55538 0.57718 0.62763 0.64301 0.64823 0.66573 0.68482 0.71203 0.71874 0.75379 0.77098 0.79146 0.81224 0.83818 0.86912 0.89547 0.91438 0.93728 0.95519 0.96272 0.96965 0.97553 1.00217 1.01200 1.02435 1.04496 1.04885 1.05571 1.05959 1.07572 1.08744 1.09266 1.10901 1.12818 1.13839 1.15227 1.17718 1.20784 1.23969 1.25943 1.27826 1.30210 1.36012 1.36782 1.47626 1.51851 1.76554 22.33510 22.49087 22.53750 22.58151 22.59180 22.61765 22.62757 22.63934 22.65334 22.67742 22.72539 22.80019 31.49629 41.56497 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H H H H -0.475829 -0.390896 -0.190004 -0.439865 -0.034190 0.447569 -0.659892 -0.710024 -0.424569 -0.397882 0.435948 -0.393445 -0.379513 -0.809320 0.196604 0.221784 0.235989 0.199046 0.271271 0.208380 0.218029 0.224016 0.209646 0.221257 0.224474 0.224291 0.279263 0.224731 0.225033 0.359061 0.232022 0.224632 0.222382 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 N C C C C C C C C C C C C -0.116769 -0.119624 0.006600 0.017908 0.164856 0.447569 -0.009466 -0.054647 -0.200278 -0.118619 0.435948 -0.168714 -0.154480 -0.130283 0.00000 -8.29008968e-01 -5.31736457e-01 -1.10689968e+00 1.92277266e+02 5.77410374e+00 1.32180570e+02 -1.30282292e+01 7.31721892e+00 9.97788157e+01 -15.2750 -4.4882 -3.1753 0.0006 0.0007 0.0009 8.7609 17.9091 41.0322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.5503 17.6596 40.4474 54.9348 55.6952 110.3615 153.0152 199.9966 205.0606 220.9878 246.9320 283.3592 317.7589 334.8379 370.4625 387.3538 406.8084 428.5676 464.0517 519.4916 537.9409 563.5880 636.6753 651.3379 723.4787 752.9563 783.6750 808.2744 818.6302 832.7259 858.5866 882.3946 921.2226 938.9801 949.1213 952.4912 982.5290 986.0231 1012.5252 1025.9644 1046.9237 1048.4956 1078.4450 1116.7850 1129.7832 1148.0206 1176.7481 1181.1316 1209.6319 1219.3983 1222.4360 1261.3169 1291.6695 1303.2391 1315.2113 1335.0313 1350.9741 1378.5616 1379.6886 1394.3515 1395.7833 1397.2922 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