Gaussian 09 GINC-KIMIK2074 CBGUSER 000267195 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27832.inp" -scrdir="/scratch/" chk=000267195.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267195 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 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 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 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 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 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 6 14 14 5 6 8 15 5 7 9 16 17 18 7 19 20 21 9 10 11 12 22 13 23 13 24 25 26 1.464 1.3672 1.2064 1.5653 1.5643 1.5205 1.0934 1.5678 1.5607 1.523 1.0929 1.0959 1.0969 1.5506 1.103 1.1037 1.0992 1.4347 1.3765 1.3765 1.4146 1.0869 1.4147 1.086 1.39 1.0888 1.0887 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 17 1 1 1 3 3 7 4 4 4 6 6 20 3 3 9 4 4 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 8 15 8 15 15 7 9 16 9 16 16 4 17 18 17 18 18 3 7 19 7 19 19 6 20 21 20 21 21 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 2 26 26 119.1838 100.5817 100.1074 117.1203 104.832 114.8479 116.9678 100.8573 99.8727 116.5872 106.1516 114.7891 116.4093 94.3055 113.5823 113.2064 113.693 113.6326 108.1062 109.6027 104.4801 108.4118 104.457 113.8524 115.5425 103.1724 111.2624 112.3429 110.8056 112.0555 107.2609 106.4574 132.4373 121.105 106.4612 132.6096 120.9281 117.806 121.8092 120.3847 117.8708 121.8625 120.2665 121.1242 118.8809 119.9949 121.1647 118.8849 119.9503 122.9948 107.1062 129.8987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 14 6 6 26 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 7 7 7 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 7 7 16 16 1 1 1 3 3 3 19 19 19 3 3 10 10 3 3 9 9 4 4 8 8 8 8 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 7 19 2 26 1 4 17 18 4 17 18 4 17 18 1 7 19 1 7 19 1 7 19 9 10 9 10 9 10 3 17 18 3 17 18 3 17 18 6 20 21 6 20 21 6 20 21 8 11 8 11 8 11 4 20 21 4 20 21 4 20 21 4 11 4 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -83.5885 164.9622 41.2296 0.1541 -179.6956 -179.8128 -55.149 -173.3494 62.864 52.1778 -66.0226 170.1908 179.6836 61.4831 -62.3035 -77.2069 34.2576 161.1887 179.2514 -69.2842 57.647 49.4889 160.9534 -72.1155 -33.9266 146.3014 69.9698 -109.8022 -161.5336 18.6944 56.5032 174.6132 -61.1601 -52.2134 65.8965 -169.8768 -178.5093 -60.3994 63.8273 -36.55 82.2997 -157.4237 67.1776 -173.9726 -53.696 -162.746 -43.8962 76.3803 34.2222 -146.1572 -70.2231 109.3975 160.6386 -19.7408 116.499 -2.6675 -122.432 1.3855 -117.7811 122.4545 -124.4915 116.3419 -3.4225 -0.236 -179.9104 179.5675 -0.107 -179.9433 0.0204 0.3121 -179.7242 -179.7469 0.4029 -0.171 179.9788 -0.2457 179.7388 179.79 -0.2255 0.2379 -179.7336 -179.9094 0.1191 -0.03 179.9412 179.9857 -0.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5571 LenP2D= 19547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.86D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00847 0.01118 0.01332 0.01605 0.01726 0.01995 0.02064 0.02073 0.02120 0.02164 0.02193 0.02210 0.02367 0.03118 0.03683 0.04036 0.04320 0.04360 0.04632 0.05245 0.05407 0.05606 0.05860 0.06254 0.06717 0.06821 0.07635 0.08025 0.09214 0.11337 0.11733 0.12965 0.14464 0.16000 0.16000 0.16003 0.16069 0.17646 0.21997 0.22242 0.22398 0.22780 0.23190 0.23893 0.24392 0.25269 0.26004 0.27288 0.28163 0.29777 0.32072 0.33351 0.33461 0.33851 0.34071 0.34200 0.34456 0.34485 0.34710 0.34957 0.34984 0.35198 0.35310 0.35973 0.40880 0.43035 0.45648 0.48071 0.48887 0.51265 0.95576 RFO step: Lambda=-4.45751463D-06. 1 2 3 0.00159850 0.00000201 0.00000000 0.00000189 0.00000088 0.00000088 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 A47 A48 A49 A50 A51 A52 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.84141 2.62146 2.35793 2.95786 2.96548 2.89040 2.07711 2.95887 2.97633 2.89257 2.07898 2.08375 2.08750 2.94754 2.08272 2.08610 2.08226 2.69330 2.65157 2.65159 2.68651 2.07083 2.68719 2.07140 2.67323 2.07103 2.07135 2.09248 2.03540 1.75087 1.75460 2.07031 1.83799 1.98277 2.02891 1.75044 1.75091 2.04997 1.85624 1.99075 2.02884 1.64558 1.96569 1.96984 1.97368 1.97352 1.92278 1.92916 1.87026 1.88083 1.81392 1.95627 2.01141 1.79980 1.93649 1.96208 1.90634 1.96090 1.89683 1.86167 2.30751 2.11337 1.85634 2.31678 2.10894 2.06347 2.11716 2.10253 2.06498 2.11823 2.09993 2.10713 2.08864 2.08742 2.10815 2.08868 2.08636 2.19914 1.89086 2.19316 -1.45716 2.86038 0.68597 0.00892 -3.12506 -3.13270 -0.98957 -3.03520 1.05711 0.89305 -1.15257 2.93973 3.12482 1.07920 -1.11168 -1.38364 0.61781 2.80103 3.08387 -1.19787 0.98536 0.84432 2.84576 -1.25420 -0.57489 2.60585 1.23802 -1.86442 -2.83355 0.34720 0.99807 3.03709 -1.04557 -0.90263 1.13639 -2.94627 -3.11832 -1.07930 1.12122 -0.63518 1.40384 -2.75115 1.18112 -3.06304 -0.93485 -2.84233 -0.80330 1.32489 0.60126 -2.59288 -1.21470 1.87434 2.83097 -0.36318 2.05346 -0.00680 -2.11295 0.01054 -2.04972 2.12731 -2.13694 2.08598 -0.02017 -0.01648 -3.11313 3.09126 -0.00539 3.12039 -0.02941 0.02259 -3.12720 -3.09853 0.05274 -0.01567 3.13560 -0.01890 3.12046 3.13082 -0.01301 0.01927 -3.12064 -3.13189 0.01138 -0.00200 3.13792 -3.14136 -0.00144 0.00077 -0.00079 -0.00034 0.00003 0.00008 0.00003 -0.00015 -0.00005 0.00029 -0.00006 -0.00008 0.00001 -0.00008 -0.00027 -0.00005 -0.00005 0.00000 -0.00008 0.00008 0.00003 -0.00004 -0.00007 0.00001 -0.00008 0.00003 -0.00002 -0.00002 -0.00016 0.00042 0.00011 -0.00002 -0.00006 -0.00007 0.00002 0.00002 0.00006 -0.00001 -0.00007 -0.00005 0.00003 0.00003 -0.00005 0.00010 -0.00001 0.00005 -0.00001 -0.00006 0.00000 -0.00010 -0.00005 0.00004 0.00006 0.00005 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00007 0.00003 0.00002 -0.00005 -0.00003 -0.00007 0.00010 0.00000 -0.00008 0.00008 -0.00002 0.00012 -0.00009 0.00003 0.00009 -0.00012 0.00031 -0.00016 -0.00015 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00011 0.00005 0.00007 0.00006 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00009 0.00003 0.00001 -0.00008 0.00003 0.00003 -0.00007 0.00005 -0.00004 -0.00003 0.00005 0.00006 0.00004 0.00005 -0.00011 -0.00001 -0.00007 -0.00007 0.00003 -0.00002 -0.00006 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00006 0.00002 0.00005 -0.00007 -0.00011 -0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00077 -0.00027 0.00032 -0.00009 -0.00013 0.00008 -0.00004 0.00002 0.00009 -0.00004 -0.00002 -0.00011 -0.00005 0.00002 -0.00010 -0.00002 -0.00009 -0.00033 0.00013 0.00015 -0.00038 -0.00006 -0.00039 -0.00006 0.00019 -0.00004 -0.00004 -0.00019 -0.00048 -0.00012 0.00010 0.00022 -0.00036 0.00006 0.00002 -0.00018 0.00023 0.00020 -0.00024 -0.00015 0.00012 0.00009 -0.00011 -0.00010 -0.00005 -0.00009 0.00023 -0.00010 -0.00016 -0.00025 0.00011 -0.00004 0.00044 -0.00007 -0.00047 0.00005 0.00009 0.00015 0.00022 0.00016 -0.00021 0.00002 0.00000 -0.00005 0.00003 -0.00006 -0.00016 0.00022 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0.00032 0.00024 -0.00025 -0.00015 -0.00011 -0.00019 0.00030 -0.00003 -0.00005 -0.00042 0.00123 0.00189 -0.00086 -0.00041 -0.00118 0.00058 -0.00001 0.00082 -0.00112 -0.00048 0.00026 0.00005 0.00045 -0.00016 0.00059 0.00031 -0.00004 0.00004 -0.00062 -0.00043 -0.00129 -0.00157 0.00025 0.00184 0.00110 -0.00002 0.00050 -0.00003 -0.00023 0.00020 -0.00038 -0.00030 -0.00015 0.00039 0.00021 -0.00002 -0.00029 -0.00021 -0.00053 0.00072 -0.00001 -0.00060 0.00060 -0.00009 0.00080 -0.00071 0.00019 0.00066 -0.00085 0.00134 -0.00039 -0.00094 0.00097 0.00157 0.00195 -0.00024 -0.00043 -0.00023 0.00261 0.00255 0.00266 0.00163 0.00157 0.00168 0.00063 0.00057 0.00068 -0.00135 -0.00289 -0.00029 -0.00075 -0.00229 0.00031 -0.00022 -0.00176 0.00084 -0.00053 0.00143 0.00090 0.00286 0.00068 0.00265 -0.00150 -0.00092 -0.00178 -0.00170 -0.00112 -0.00198 -0.00109 -0.00052 -0.00138 -0.00111 -0.00116 -0.00131 -0.00195 -0.00201 -0.00216 -0.00110 -0.00116 -0.00131 0.00133 -0.00101 0.00078 -0.00157 0.00014 -0.00220 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1.75003 2.04968 1.85626 1.99065 2.02940 1.64551 1.96618 1.97004 1.97360 1.97346 1.92239 1.92863 1.86881 1.87902 1.81427 1.95806 2.01295 1.79971 1.93651 1.96210 1.90620 1.96125 1.89667 1.86152 2.30715 2.11379 1.85655 2.31670 2.10867 2.06321 2.11647 2.10347 2.06492 2.11751 2.10071 2.10707 2.08963 2.08648 2.10836 2.08953 2.08530 2.20021 1.89108 2.19186 -1.45612 2.86203 0.68771 0.00911 -3.12511 -3.13298 -0.98706 -3.03270 1.05958 0.89421 -1.15143 2.94086 3.12524 1.07960 -1.11131 -1.38489 0.61483 2.80125 3.08324 -1.20022 0.98620 0.84442 2.84415 -1.25263 -0.57523 2.60827 1.23893 -1.86076 -2.83304 0.35046 0.99676 3.03626 -1.04706 -0.90391 1.13560 -2.94773 -3.11945 -1.07995 1.11991 -0.63643 1.40239 -2.75277 1.17915 -3.06522 -0.93720 -2.84360 -0.80478 1.32324 0.60229 -2.59492 -1.21405 1.87192 2.83130 -0.36591 2.05491 -0.00527 -2.11135 0.01305 -2.04713 2.12997 -2.13787 2.08513 -0.02095 -0.01683 -3.11086 3.08850 -0.00553 3.11798 -0.03319 0.02328 -3.12788 -3.09536 0.05655 -0.01591 3.13599 -0.01976 3.12006 3.13132 -0.01204 0.01933 -3.12058 -3.13247 0.01080 -0.00149 3.13843 -3.14132 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000793 0.000116 0.007161 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.902264e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 6 14 14 5 6 8 15 5 7 9 16 17 18 7 19 20 21 9 10 11 12 22 13 23 13 24 25 26 1.5036 1.3872 1.2478 1.5652 1.5693 1.5295 1.0992 1.5658 1.575 1.5307 1.1001 1.1027 1.1047 1.5598 1.1021 1.1039 1.1019 1.4252 1.4031 1.4032 1.4216 1.0958 1.422 1.0961 1.4146 1.0959 1.0961 1.1073 -DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 6 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 17 1 1 1 3 3 7 4 4 4 6 6 20 3 3 9 4 4 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 8 15 8 15 15 7 9 16 9 16 16 4 17 18 17 18 18 3 7 19 7 19 19 6 20 21 20 21 21 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 2 26 26 116.6196 100.3174 100.531 118.6199 105.3089 113.6043 116.2479 100.2929 100.3199 117.4545 106.3545 114.0614 116.2438 94.2848 112.6259 112.8633 113.0838 113.0742 110.1674 110.5329 107.1579 107.7637 103.9298 112.086 115.2452 103.1211 110.9526 112.4188 109.2252 112.3514 108.6802 106.6656 132.2107 121.0873 106.3604 132.7415 120.8332 118.2282 121.3042 120.466 118.3147 121.3656 120.3174 120.7297 119.67 119.6001 120.7879 119.6725 119.5395 126.0012 108.3385 125.6588 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 6 6 26 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 7 7 7 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 7 7 16 16 1 1 1 3 3 3 19 19 19 3 3 10 10 3 3 9 9 4 4 8 8 8 8 22 22 9 9 23 23 10 10 24 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 7 19 2 26 1 4 17 18 4 17 18 4 17 18 1 7 19 1 7 19 1 7 19 9 10 9 10 9 10 3 17 18 3 17 18 3 17 18 6 20 21 6 20 21 6 20 21 8 11 8 11 8 11 4 20 21 4 20 21 4 20 21 4 11 4 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -83.489 163.8875 39.3033 0.5113 -179.0527 -179.4906 -56.6983 -173.9041 60.5678 51.1683 -66.0374 168.4344 179.0392 61.8334 -63.6947 -79.2766 35.3976 160.4871 176.6929 -68.6328 56.4567 48.376 163.0503 -71.8602 -32.939 149.3042 70.9333 -106.8235 -162.3502 19.8931 57.1855 174.0127 -59.9066 -51.7171 65.1101 -168.8091 -178.6667 -61.8395 64.2412 -36.3932 80.4342 -157.6295 67.6731 -175.4995 -53.5632 -162.8533 -46.0259 75.9104 34.4497 -148.5612 -69.597 107.3921 162.2024 -20.8086 117.6548 -0.3895 -121.0631 0.6039 -117.4404 121.886 -122.4376 119.518 -1.1556 -0.944 -178.369 177.116 -0.309 178.7849 -1.685 1.2945 -179.1755 -177.533 3.0216 -0.898 179.6566 -1.0829 178.789 179.383 -0.7451 1.1043 -178.7996 -179.4442 0.6519 -0.1146 179.7894 -179.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262932 0.000000 2.475304 3.302741 0.000000 3.377031 5.096310 2.297066 0.000000 2.969711 4.483041 1.565302 1.567762 0.000000 1.464028 2.750922 1.564307 2.437838 2.407601 0.000000 2.383883 4.212451 2.462203 1.560712 2.411532 1.550574 0.000000 3.754047 4.377897 1.520461 2.369918 2.365866 2.444702 2.886521 0.000000 4.171959 5.347318 2.367756 1.523045 2.365662 2.858536 2.465356 1.434730 0.000000 4.832818 4.913854 2.651597 3.688935 3.664915 3.532767 4.135453 1.376477 2.448185 0.000000 5.473588 6.550729 3.685656 2.655749 3.664689 4.105470 3.553770 2.446064 1.376493 2.853297 0.000000 6.003828 6.218479 3.874375 4.270633 4.609236 4.603678 4.859361 2.390053 2.777648 1.414586 2.443097 0.000000 6.265855 6.914464 4.266239 3.878472 4.608808 4.829409 4.629557 2.775309 2.390981 2.442508 1.414703 1.389994 0.000000 1.367155 1.206404 3.202358 4.630644 4.013068 2.442223 3.671804 4.497666 5.218867 5.327708 6.506929 6.610901 7.106367 0.000000 2.726463 2.898442 1.093370 3.345498 2.281665 2.253872 3.444897 2.239430 3.355022 2.963085 4.603550 4.333114 4.981986 2.999186 0.000000 4.184563 6.083772 3.342086 1.092895 2.277277 3.428233 2.249571 3.350844 2.234901 4.600338 2.960975 4.979470 4.330572 5.502567 4.347348 0.000000 3.989599 5.289769 2.241387 2.244941 1.095926 3.419100 3.423325 2.680114 2.679241 3.772261 3.770256 4.606098 4.604902 4.911593 2.698779 2.688820 0.000000 2.668193 4.419027 2.237510 2.244941 1.096889 2.680862 2.677678 3.370199 3.372926 4.665658 4.670122 5.678837 5.680309 3.702671 2.698360 2.707703 1.775218 0.000000 2.092873 2.514304 2.249266 3.268912 3.406430 1.103020 2.257396 2.710900 3.298317 3.443595 4.346195 4.460154 4.828792 2.605136 2.736274 4.267874 4.340701 3.770707 0.000000 2.341362 4.481594 3.203012 2.214323 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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 1.13236 0.85931 0.95191 0.87034 1.03867 1.17605 1.22800 0.20921 0.32161 0.44886 1.13248 0.85923 0.97623 0.83616 1.25943 1.12456 1.01995 0.38514 0.26012 0.35013 1.17432 0.81396 0.72203 0.66258 0.86804 0.91175 0.84880 0.08743 0.23769 0.08289 1.17432 0.81403 0.72104 0.64052 0.86002 0.91984 0.84308 0.08465 0.24065 0.05280 1.17435 0.81412 0.72668 0.64736 0.93070 0.82607 0.88875 0.27059 0.08973 0.13086 1.17451 0.81399 0.74958 0.57571 0.68322 0.92791 0.91907 -0.00406 0.08709 0.14523 1.17429 0.81415 0.72532 0.64304 0.90320 0.85463 0.90864 0.19020 0.09870 0.18900 1.17435 0.81381 0.75208 0.38106 0.87948 0.93018 0.79702 -0.06106 -0.19525 0.15842 1.17437 0.81380 0.75444 0.37582 0.90409 0.90393 0.79287 -0.08010 -0.16959 0.14769 1.17433 0.81402 0.74924 0.56528 0.90190 0.95124 0.78822 0.11250 0.21427 0.22409 1.17432 0.81403 0.74847 0.56101 0.90818 0.94191 0.79380 0.11285 0.21490 0.22838 1.17438 0.81414 0.75476 0.51424 0.90214 0.93360 0.78476 0.08675 0.04792 0.21979 1.17439 0.81414 0.75517 0.51434 0.91479 0.91889 0.78540 0.16311 -0.04063 0.23238 1.17457 0.81410 0.81719 0.33742 0.92528 0.82099 0.75863 0.13550 0.09622 0.13971 0.51788 0.18834 0.52023 0.22122 0.51645 0.22890 0.51656 0.24903 0.51482 0.19487 0.51077 0.23179 0.51592 0.25369 0.51969 0.22140 0.52079 0.22512 0.51945 0.25176 0.51963 0.25235 0.51374 0.27835 0.3581 -2.0533 -0.5328 2.1513 -77.2072 -82.5873 -81.3841 4.7618 4.5346 -2.0286 3.1857 -2.1944 -0.9912 4.7618 4.5346 -2.0286 -14.9767 -32.4799 5.1757 29.8269 -14.0806 7.1244 -8.5213 -5.1564 -0.9977 7.1349 -2181.5734 -795.5702 -340.9196 117.1906 5.4661 175.7388 -44.7709 -106.5531 -36.0221 -582.6847 -470.3816 -191.5268 -29.7128 -8.6566 30.6729 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:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348651 0.000000 2.525596 3.358898 0.000000 3.469347 5.185426 2.295168 0.000000 3.032689 4.576180 1.565233 1.565766 0.000000 1.503609 2.814372 1.569263 2.455383 2.406736 0.000000 2.465254 4.302670 2.464539 1.575007 2.411132 1.559773 0.000000 3.815649 4.391735 1.529536 2.367123 2.380032 2.463637 2.890794 0.000000 4.258932 5.390576 2.370889 1.530682 2.377671 2.887847 2.486226 1.425231 0.000000 4.882992 4.865655 2.681819 3.713118 3.715787 3.551606 4.146740 1.403149 2.462781 0.000000 5.575364 6.586442 3.714880 2.688350 3.712223 4.148250 3.583472 2.459700 1.403160 2.868923 0.000000 6.072768 6.173276 3.914028 4.311982 4.675130 4.637518 4.884907 2.424229 2.811792 1.421642 2.466273 0.000000 6.359939 6.915762 4.309851 3.918605 4.673151 4.875643 4.659986 2.808330 2.425639 2.465253 1.421997 1.414614 0.000000 1.387218 1.247762 3.231577 4.709452 4.083732 2.460567 3.740914 4.510375 5.263906 5.303703 6.557206 6.598798 7.132725 0.000000 2.747412 2.922191 1.099158 3.355580 2.303534 2.247681 3.451243 2.243807 3.358419 2.979438 4.631031 4.358880 5.019323 2.998078 0.000000 4.283860 6.191338 3.351398 1.100150 2.291357 3.447623 2.259183 3.356057 2.245574 4.633956 2.992046 5.028661 4.371447 5.602210 4.373008 0.000000 4.050957 5.369477 2.234688 2.240844 1.102675 3.420484 3.428325 2.683723 2.678495 3.823402 3.813449 4.674604 4.669754 4.977426 2.714722 2.706275 0.000000 2.701626 4.532801 2.239151 2.242242 1.104655 2.655759 2.655923 3.386368 3.386659 4.717136 4.718001 5.745103 5.744950 3.784099 2.729763 2.720881 1.809988 0.000000 2.118185 2.525168 2.231115 3.269006 3.391854 1.102129 2.261399 2.693412 3.297955 3.408151 4.351661 4.440485 4.830136 2.585303 2.700304 4.272078 4.322151 3.743182 0.000000 2.399485 4.588753 3.188168 2.223233 2.822889 2.187573 1.103917 3.896315 3.464494 5.197443 4.544074 5.975410 5.706766 3.758351 4.050025 2.545983 3.858027 2.628572 2.971893 0.000000 3.237512 4.791861 3.248342 2.240206 3.389519 2.225809 1.101884 3.265330 2.702647 4.307472 3.438834 4.805137 4.446780 4.377239 4.240247 2.742367 4.325229 3.745480 2.449039 1.792196 0.000000 5.043270 4.526064 3.006743 4.545823 4.267860 3.899359 4.817046 2.183464 3.462275 1.095834 3.964707 2.191277 3.458077 5.177004 2.908135 5.535012 4.366333 5.162937 3.625065 5.813553 5.044336 0.000000 6.184834 7.435709 4.551730 3.018915 4.264848 4.831350 3.944171 3.460789 2.184371 3.965011 1.096136 3.458129 2.190257 7.285302 5.536269 2.927467 4.352392 5.167173 5.107762 4.755169 3.689073 5.060760 0.000000 6.971223 6.790281 4.842751 5.405606 5.699915 5.569309 5.923904 3.419721 3.907632 2.182803 3.454177 1.095943 2.175725 7.360393 5.136718 6.119023 5.644833 6.762758 5.249841 7.020837 5.794471 2.519797 4.356266 0.000000 7.410147 7.954256 5.403820 4.848885 5.697339 5.918116 5.595848 3.904316 3.420973 3.453077 2.183289 2.175209 1.096112 8.193076 6.109012 5.152144 5.637736 6.762898 5.826323 6.615528 5.266480 4.356536 2.517967 2.496358 0.000000 2.029050 2.096156 4.152165 5.459766 4.759628 3.397325 4.474288 5.521804 6.195146 6.372981 7.519745 7.678172 8.173762 1.107291 3.877181 6.245182 5.629735 4.229119 3.625448 4.242187 5.150483 6.236144 8.188355 8.453159 9.237657 0.000000 1.4276843 0.4855195 0.4072418 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5566 LenP2D= 19483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.24D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.872479310266 -613.863174417853 0.009304892413 -614.019372824239 -0.156198406386 -614.013062866653 0.006309957586 -614.099469488254 -0.086406621601 -614.109635645640 -0.010166157386 -614.109942691065 -0.000307045425 -614.110048349480 -0.000105658415 -614.110052842088 -0.000004492608 -614.109995159103 0.000057682985 -614.109995458751 -0.000000299647 -614.109995372252 0.000000086499 -614.109995514664 -0.000000142412 -614.109995527550 -0.000000012887 -614.109995528068 -0.000000000518 -614.109995528170 -0.000000000102 -614.109995528151 0.000000000019 -614.109995528 17 6.117139900970e+02 -3.178421972577e+03 1.079220678868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40874655e-01 -8.07810925e-01 -2.09607068e-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 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 -0.015445205 -0.019767982 -0.008823637 0.012196155 0.063396309 0.019853314 0.003735944 -0.003859019 -0.000957754 0.000843674 0.002916119 -0.004799958 -0.002499047 -0.001425124 0.003608082 0.001152153 -0.001413920 0.000495091 0.003730861 -0.005357708 0.005633764 -0.008503157 -0.016885141 -0.005952631 -0.015726290 0.007425628 -0.010155274 0.005884317 0.010236665 0.004242906 0.009879969 -0.003638957 0.005660516 0.001737885 0.014438585 0.000843870 0.008802506 -0.010705011 0.004003845 -0.007080238 -0.042496203 -0.013473373 -0.001489257 0.004029839 0.000876225 0.001250795 -0.004673412 0.000086414 0.005286296 0.001775259 -0.001434883 -0.005794285 -0.001916187 0.000615179 0.002685705 0.000728778 -0.001186316 -0.001174809 0.002943585 -0.001447361 0.002246156 -0.000475065 0.001989886 -0.001647783 0.005561801 -0.000848362 0.001813344 -0.006385575 0.000472339 0.004051691 0.002932793 0.001300610 0.004988326 -0.000045520 0.001698430 -0.010925705 0.002659463 -0.002300922 0.063396309 0.010975433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.118005934759 -614.118216320467 -0.000210385708 -614.118187993299 0.000028327168 -614.118220996321 -0.000033003021 -614.118187395662 0.000033600658 -614.118186984252 0.000000411410 -614.118187751195 -0.000000766943 -614.118187737961 0.000000013234 -614.118187782726 -0.000000044764 -614.118187782945 -0.000000000219 -614.118187783211 -0.000000000266 -614.118187783217 -0.000000000006 -614.118187783 12 6.110927972378e+02 -3.160340793020e+03 1.070546009736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -18.813948 -18.771416 -10.029262 -9.966949 -9.918209 -9.917507 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0.27106 -0.24971 0.44830 -0.04151 -0.00097 -0.21305 0.06574 -1.30543 -0.78161 -0.03952 -0.05828 -0.02874 -0.03260 0.00958 0.00882 0.00455 -0.00141 0.01228 0.01149 -0.00101 -0.00586 -0.07847 -0.06532 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 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 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 1.13245 0.85923 0.95702 0.88709 1.03796 1.14295 1.22600 0.23873 0.30937 0.45289 1.13257 0.85916 0.97884 0.86005 1.26081 1.09542 1.01106 0.39680 0.27455 0.36243 1.17434 0.81396 0.72165 0.66427 0.86215 0.91016 0.84744 0.08100 0.23976 0.08265 1.17435 0.81404 0.72057 0.64453 0.85374 0.91740 0.84051 0.08490 0.24039 0.05352 1.17436 0.81412 0.72650 0.64931 0.92610 0.82664 0.88678 0.27378 0.09186 0.13046 1.17455 0.81397 0.74813 0.58698 0.66740 0.92558 0.91828 0.00150 0.08873 0.13757 1.17431 0.81416 0.72470 0.65036 0.89712 0.85280 0.90680 0.18461 0.10155 0.19602 1.17437 0.81383 0.75085 0.40674 0.87081 0.92748 0.79635 -0.05353 -0.20130 0.16205 1.17439 0.81382 0.75331 0.40208 0.89471 0.90388 0.79083 -0.08027 -0.16935 0.14812 1.17437 0.81404 0.74934 0.57563 0.89298 0.94271 0.78324 0.10938 0.20806 0.22300 1.17437 0.81406 0.74839 0.57092 0.89655 0.93554 0.78901 0.11334 0.20491 0.22895 1.17442 0.81417 0.75473 0.52759 0.89533 0.92449 0.78132 0.08231 0.05239 0.22173 1.17442 0.81417 0.75522 0.52771 0.90829 0.90943 0.78166 0.15996 -0.03678 0.23366 1.17466 0.81412 0.81693 0.35490 0.91917 0.80180 0.73825 0.13818 0.08848 0.15026 0.51531 0.19421 0.51708 0.22840 0.51369 0.23279 0.51320 0.25430 0.51449 0.19778 0.51042 0.23670 0.51422 0.25068 0.51555 0.23122 0.51628 0.23730 0.51591 0.25823 0.51603 0.25903 0.50747 0.28704 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 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 -0.243686 -0.231658 -0.397375 -0.343950 -0.499902 -0.062687 -0.502446 0.352351 0.368471 -0.472755 -0.476044 -0.228486 -0.227742 0.003253 0.290483 0.254521 0.253520 0.232498 0.287727 0.252873 0.235099 0.253231 0.246423 0.225863 0.224935 0.205485 0.00000 2.08100620e-01 -8.55916990e-01 -1.91323349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5289 -2.1755 -0.4863 2.2911 -77.2265 -82.9929 -81.9407 4.7380 4.7805 -2.1000 3.4936 -2.2729 -1.2207 4.7380 4.7805 -2.1000 -13.6520 -34.9296 6.1354 30.5541 -11.8538 9.1121 -7.4236 -5.5969 -1.1858 7.9365 -2190.4571 -835.7580 -352.8116 111.6291 6.1198 187.5575 -54.0439 -108.7589 -44.8825 -590.0678 -477.5744 -199.7166 -32.4200 -6.1248 34.4616 0 -614.1181878 6.789E-9 2.707E-4 2.5973805,-1.6898112,-0.9075692,3.5226192,3.5541623,-1.561263 C01 [X(C12H12O2)] 0.2081006 -0.855917 -0.1913233 @ -0.001170054 0.000774280 -0.000065845 -0.000300680 -0.000210678 -0.000129868 -0.000391538 0.000041425 -0.000027459 0.000129439 -0.000103684 -0.000048930 0.000222355 0.000053378 -0.000038860 0.001340793 -0.000221567 0.000472235 -0.000417376 0.000300448 0.000017814 0.000119213 -0.000100485 -0.000043225 -0.000119107 -0.000000925 -0.000266745 0.000053531 0.000144604 0.000218803 0.000095997 -0.000020077 0.000144537 -0.000063726 0.000126295 -0.000055952 -0.000021774 -0.000142030 0.000009833 0.000559436 -0.000481643 0.000032637 0.000077013 -0.000141581 -0.000006417 -0.000049217 0.000091400 -0.000057227 -0.000041511 -0.000048768 -0.000058369 0.000114954 0.000026375 -0.000073755 -0.000231227 -0.000045305 -0.000009585 0.000013899 0.000041480 0.000064265 -0.000024162 -0.000066248 -0.000013624 -0.000022735 -0.000088357 -0.000067959 -0.000072718 0.000045180 -0.000100559 0.000055630 -0.000090820 0.000048654 -0.000012059 0.000090140 0.000020240 0.000155624 0.000027161 0.000035362 176.12719999999996 AuxInfo=1/0/N:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000267195 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2144.inp" -scrdir="/scratch/" chk=000267195-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267195 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 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 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 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 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| 0.001268 0.000276 0.015137 0.005273 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.017099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.5837871661 164 384 164 50 50 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 26 26 26 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 0 176.12719999999996 AuxInfo=1/0/N:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348651 0.000000 2.525595 3.358898 0.000000 3.469347 5.185426 2.295168 0.000000 3.032689 4.576180 1.565233 1.565766 0.000000 1.503609 2.814373 1.569263 2.455382 2.406737 0.000000 2.465254 4.302670 2.464539 1.575007 2.411132 1.559773 0.000000 3.815649 4.391736 1.529537 2.367124 2.380033 2.463637 2.890794 0.000000 4.258931 5.390576 2.370889 1.530682 2.377671 2.887846 2.486225 1.425231 0.000000 4.882993 4.865656 2.681819 3.713118 3.715788 3.551606 4.146740 1.403149 2.462781 0.000000 5.575364 6.586442 3.714880 2.688350 3.712224 4.148249 3.583472 2.459699 1.403160 2.868922 0.000000 6.072768 6.173277 3.914029 4.311982 4.675131 4.637518 4.884907 2.424229 2.811793 1.421642 2.466273 0.000000 6.359939 6.915762 4.309852 3.918605 4.673152 4.875643 4.659986 2.808329 2.425639 2.465252 1.421997 1.414613 0.000000 1.387218 1.247762 3.231577 4.709451 4.083732 2.460567 3.740914 4.510375 5.263905 5.303703 6.557205 6.598798 7.132724 0.000000 2.747412 2.922192 1.099157 3.355579 2.303534 2.247681 3.451242 2.243807 3.358418 2.979438 4.631030 4.358880 5.019322 2.998078 0.000000 4.283860 6.191338 3.351398 1.100150 2.291358 3.447624 2.259183 3.356058 2.245573 4.633956 2.992045 5.028661 4.371447 5.602210 4.373007 0.000000 4.050957 5.369478 2.234689 2.240844 1.102676 3.420485 3.428325 2.683724 2.678494 3.823403 3.813449 4.674604 4.669754 4.977427 2.714723 2.706275 0.000000 2.701626 4.532801 2.239152 2.242242 1.104655 2.655760 2.655923 3.386369 3.386659 4.717137 4.718001 5.745104 5.744951 3.784099 2.729764 2.720882 1.809989 0.000000 2.118185 2.525168 2.231114 3.269006 3.391854 1.102129 2.261399 2.693412 3.297955 3.408151 4.351660 4.440486 4.830136 2.585303 2.700304 4.272078 4.322151 3.743182 0.000000 2.399485 4.588754 3.188168 2.223232 2.822888 2.187574 1.103917 3.896315 3.464493 5.197443 4.544074 5.975410 5.706765 3.758352 4.050024 2.545983 3.858027 2.628571 2.971893 0.000000 3.237512 4.791860 3.248342 2.240206 3.389519 2.225808 1.101884 3.265330 2.702647 4.307471 3.438834 4.805137 4.446780 4.377239 4.240246 2.742367 4.325229 3.745479 2.449039 1.792195 0.000000 5.043270 4.526064 3.006743 4.545823 4.267861 3.899358 4.817045 2.183463 3.462275 1.095834 3.964706 2.191277 3.458077 5.177004 2.908135 5.535012 4.366333 5.162938 3.625065 5.813553 5.044336 0.000000 6.184835 7.435710 4.551731 3.018916 4.264849 4.831351 3.944171 3.460790 2.184372 3.965011 1.096137 3.458129 2.190257 7.285302 5.536269 2.927467 4.352392 5.167174 5.107763 4.755169 3.689073 5.060760 0.000000 6.971223 6.790282 4.842752 5.405607 5.699916 5.569309 5.923904 3.419720 3.907632 2.182803 3.454177 1.095943 2.175725 7.360393 5.136717 6.119023 5.644833 6.762759 5.249841 7.020837 5.794471 2.519798 4.356267 0.000000 7.410147 7.954257 5.403821 4.848886 5.697340 5.918116 5.595848 3.904315 3.420974 3.453077 2.183289 2.175208 1.096112 8.193076 6.109011 5.152144 5.637736 6.762899 5.826324 6.615528 5.266480 4.356536 2.517968 2.496358 0.000000 2.029050 2.096157 4.152165 5.459766 4.759628 3.397326 4.474289 5.521805 6.195146 6.372982 7.519745 7.678173 8.173762 1.107292 3.877181 6.245183 5.629736 4.229119 3.625448 4.242188 5.150482 6.236144 8.188356 8.453159 9.237657 0.000000 C12H12O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,12,11,10,5,7,14,4,9,8,3,6,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:26OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4s6;s3;s4s8;s8;s9;s10;s11s12;s1s2;s3;s4;s5;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4276841 0.4855195 0.4072418 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= 5886 NPrTT= 30220 LenC2= 5566 LenP2D= 19483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.24D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.887254423461 -613.838280658884 0.048973764577 -614.008677661741 -0.170397002857 -613.999603859480 0.009073802261 -614.093300977362 -0.093697117882 -614.117681056425 -0.024380079063 -614.118004338169 -0.000323281743 -614.118182678735 -0.000178340567 -614.118191338026 -0.000008659290 -614.118144878082 0.000046459943 -614.118145078708 -0.000000200626 -614.118145015744 0.000000062964 -614.118145219119 -0.000000203375 -614.118145243633 -0.000000024514 -614.118145244571 -0.000000000939 -614.118145244639 -0.000000000068 -614.118145244651 -0.000000000012 -614.118145245 17 6.110929561022e+02 -3.160341095372e+03 1.070546206859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 2.42D+02 7.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.05D+02 2.81D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 4.79D-01 5.85D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.68D-04 1.32D-03. 53 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 2.80D-08 2.13D-05. 5 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 1.48D-12 9.69D-08. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 7.85D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.356 -4.922 130.921 12.655 4.228 82.410 262.274 -7.060 276.953 34.623 13.312 136.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.100S Fri Mar 2 20:43:29 2018 -18.81395 -18.77142 -10.02926 -9.96695 -9.91821 -9.91749 -9.90952 -9.90886 -9.90674 -9.90646 -9.90641 -9.90631 -9.90571 -9.90205 -1.01231 -0.93948 -0.82111 -0.75842 -0.68911 -0.68362 -0.64828 -0.64271 -0.58254 -0.55584 -0.52802 -0.51371 -0.49198 -0.47149 -0.46074 -0.45394 -0.41041 -0.40699 -0.40426 -0.38917 -0.37943 -0.37216 -0.36066 -0.33665 -0.33368 -0.32789 -0.32093 -0.30983 -0.30327 -0.29971 -0.28582 -0.28319 -0.26349 -0.23611 -0.22480 -0.21165 -0.05848 -0.03850 -0.03606 0.05368 0.08359 0.08779 0.09264 0.10618 0.11184 0.11597 0.11850 0.12547 0.12891 0.14017 0.14681 0.15477 0.15889 0.16724 0.17972 0.18765 0.19178 0.20509 0.20886 0.20930 0.22506 0.23480 0.23883 0.25463 0.26648 0.27012 0.27978 0.28658 0.29473 0.30258 0.30881 0.33127 0.34041 0.35002 0.35499 0.35831 0.36276 0.37209 0.38233 0.38947 0.40242 0.40876 0.41792 0.42799 0.45080 0.45426 0.46119 0.46640 0.47136 0.48814 0.49752 0.51241 0.52307 0.52979 0.55764 0.57946 0.58769 0.60667 0.61829 0.63332 0.64906 0.65305 0.69899 0.70218 0.73131 0.76054 0.80642 0.81740 0.82818 0.86179 0.86985 0.91463 0.93637 0.95182 0.96069 0.97854 0.98982 1.01535 1.05025 1.06145 1.08247 1.11767 1.13322 1.16056 1.17763 1.18688 1.21506 1.23911 1.27259 1.29579 1.30300 1.40366 1.43146 1.47660 1.57805 1.74316 22.32436 22.37723 22.49811 22.56102 22.58226 22.60014 22.62889 22.66227 22.67451 22.68727 22.70880 22.79957 41.47029 41.51105 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 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 -0.243647 -0.231653 -0.397499 -0.343961 -0.499681 -0.063046 -0.502093 0.352409 0.368490 -0.472713 -0.476057 -0.228512 -0.227763 0.003244 0.290550 0.254504 0.253482 0.232434 0.287817 0.252774 0.235019 0.253193 0.246412 0.225875 0.224941 0.205482 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 -0.243647 -0.231653 -0.106949 -0.089457 -0.013765 0.224771 -0.014300 0.352409 0.368490 -0.219520 -0.229645 -0.002637 -0.002822 0.208725 0.00000 -3.09304355e-01 -8.46323953e-01 2.35261771e-02 1.60355986e+02 -4.92153229e+00 1.30921323e+02 1.26549847e+01 4.22757454e+00 8.24104008e+01 -11.5505 -0.0005 -0.0001 0.0006 6.9485 16.5706 50.6314 66.7637 123.3760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6095 66.7549 123.3484 160.8854 186.5400 244.6130 336.7969 349.7214 382.2788 390.5815 413.9278 518.2773 532.7445 563.7714 599.3838 680.7764 718.9421 734.6509 762.9453 779.5322 802.8692 824.9807 842.6640 882.9919 889.6825 901.6983 922.9250 947.9849 958.5072 959.3398 987.6326 993.3440 1008.3026 1014.1891 1046.4779 1067.5521 1086.8643 1114.3389 1137.8778 1152.5550 1164.5032 1167.2896 1172.3995 1202.5726 1234.3598 1260.0059 1270.0660 1284.8445 1292.9666 1309.9977 1329.3185 1343.9331 1399.9440 1448.3631 1456.0044 1458.4506 1480.1655 1600.0818 1616.4664 1622.1778 3022.3636 3025.5708 3029.0022 3068.5384 3089.1183 3095.6923 3100.0019 3104.8076 3120.9501 3129.6495 3141.7630 3159.9671 7.2307 5.9263 4.3760 3.5383 4.2190 3.7742 3.8651 3.4805 2.8837 2.9884 3.4120 2.8755 3.4781 3.6507 4.8089 5.1654 4.9307 5.1966 1.4823 3.1194 3.1630 3.4871 3.4314 1.8523 1.6750 2.5555 3.8148 1.4399 1.6214 2.1850 1.3230 1.8097 1.8022 2.2914 1.8177 2.0531 7.5215 1.2862 1.4355 1.5938 1.3957 1.4977 1.2506 1.6665 1.5988 1.9605 1.3365 1.5162 1.4500 1.4645 1.2781 1.1484 5.5575 2.3435 1.6513 1.3226 1.2163 6.7052 8.7864 7.4348 1.0596 1.0605 1.0913 1.0892 1.0900 1.1041 1.1039 1.0946 1.0855 1.0896 1.0948 1.1002 0.0109 0.0156 0.0392 0.0540 0.0865 0.1331 0.2583 0.2508 0.2483 0.2686 0.3444 0.4551 0.5816 0.6836 1.0179 1.4105 1.5016 1.6525 0.5084 1.1168 1.2013 1.3983 1.4356 0.8509 0.7811 1.2242 1.9145 0.7624 0.8777 1.1848 0.7603 1.0521 1.0795 1.3886 1.1728 1.3786 5.2349 0.9410 1.0951 1.2474 1.1151 1.2024 1.0128 1.4199 1.4352 1.8339 1.2702 1.4747 1.4282 1.4808 1.3307 1.2221 6.4173 2.8965 2.0625 1.6575 1.5701 10.1146 13.5268 11.5270 5.7029 5.7195 5.8992 6.0425 6.1286 6.2342 6.2501 6.2167 6.2296 6.2881 6.3668 6.4726 1.5535 1.0530 3.1759 0.2068 2.8912 8.7176 6.4276 7.0470 1.6633 8.9769 3.6708 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