Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 33 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 238.17669999999995 0 2 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0076,.03,.8937;.0359,-1.2822,.3138;.3922,-1.5689,-1.0348;-.2441,-2.4046,1.1368;.4221,-2.8663,-1.5184;.693,-.7638,-1.6949;-.2192,-3.7104,.6592;-.5009,-2.2359,2.1801;.1061,-3.9531,-.6846;.7063,-3.0694,-2.5469;-.4521,-4.526,1.3342;-.062,1.3163,.2736;.1908,2.4745,1.0615;-.4087,1.568,-1.0827;.1581,3.7558,.5433;.4287,2.3455,2.1154;-.4486,2.8474,-1.6122;-.7046,.7443,-1.7223;-.1403,3.9881,-.8262;-.7429,2.9628,-2.6486;-.1401,-6.3247,-.4626;-1.1638,-6.2803,-.0698;.564,-6.4211,.3736;.365,4.5868,1.2072;-.0418,-7.1902,-1.1198;.1591,-5.1867,-1.2672;-.136,5.187,-1.3321;.2758,6.1211,-.3371;.536,7.0907,-.7804;1.132,5.7446,.2368;-.5796,6.2455,.3289;.0041,.0535,2.4335;.0127,.071,3.58; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-86434.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm e 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 1 1 16 16 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 0 2 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) Berny optimization. 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 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4353 1.429 1.54 1.4241 1.4196 1.3849 1.0837 1.3906 1.0876 1.4058 1.0862 1.4038 1.084 1.3652 1.4234 1.4223 1.3825 1.0881 1.3852 1.0841 1.4208 1.0835 1.4192 1.0835 1.3013 1.0974 1.0974 1.0912 1.4255 1.4255 1.0974 1.0974 1.0912 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 130.4466 114.6888 114.8645 125.05 118.8578 116.0477 121.6492 119.7801 118.5108 122.6713 118.6875 118.6365 120.8165 120.7629 118.413 119.6843 119.2651 121.0506 119.0919 115.8952 125.0084 119.0399 125.6213 115.2829 122.8508 118.5897 118.5573 122.3467 119.6468 117.928 121.1827 118.4632 120.3541 121.6264 118.155 120.2079 116.6204 121.6453 121.7338 109.2344 109.372 111.4365 109.362 111.4406 105.9202 118.1863 109.4712 111.4365 111.4406 105.9202 109.2344 109.372 109.362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 1 1 32 32 33 33 8 8 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 31 17.9195 -164.6087 -162.1918 15.2801 -166.6067 16.2484 13.5047 -163.6402 179.4242 2.2808 1.8887 -175.2547 -179.738 1.0627 -2.0415 178.7591 -0.3576 -179.3421 176.8209 -2.1636 0.6391 -179.3786 179.8388 -0.1789 -1.1398 179.5898 177.8682 -1.4023 0.9996 -179.8017 -178.9824 0.2163 179.4147 0.193 -179.962 0.5899 -2.5286 178.0233 179.5534 2.8435 2.3139 -174.3959 0.2659 -179.8043 179.7142 -0.356 0.1528 -178.6583 176.9165 -1.8946 2.255 -178.002 -177.6735 2.0695 -2.4637 177.7936 176.3235 -3.4193 3.3645 -176.9056 60.9685 -61.3361 179.821 165.6012 43.2966 -75.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 313 RedAO= T EigKep= 4.13D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Berny optimization. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.01349 0.01478 0.01638 0.01666 0.01758 0.01781 0.01832 0.01910 0.01960 0.01988 0.02012 0.02037 0.02044 0.02067 0.02078 0.02092 0.02108 0.02121 0.02134 0.02143 0.02155 0.02174 0.02183 0.02960 0.05044 0.05375 0.10089 0.10271 0.10655 0.10828 0.14947 0.15753 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16008 0.16065 0.16094 0.16095 0.16207 0.17510 0.21664 0.22005 0.22435 0.22772 0.23043 0.23394 0.24827 0.24965 0.24972 0.25003 0.25142 0.29950 0.32465 0.33939 0.33956 0.33972 0.34035 0.34677 0.34711 0.35042 0.35101 0.35254 0.35433 0.35528 0.35549 0.35643 0.35773 0.38626 0.39352 0.40035 0.40472 0.40575 0.41084 0.41496 0.41856 0.42181 0.42864 0.43702 0.44130 0.45501 0.45998 0.47753 0.48456 0.49214 0.52551 0.54383 0.82740 1.33932 -4.92469735e-08 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 R34 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 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 2.75064 2.75062 2.67155 2.68134 2.67145 2.61335 2.04905 2.62616 2.05231 2.65914 2.05121 2.65404 2.04729 2.56355 2.67143 2.68132 2.62612 2.05231 2.61335 2.04901 2.65417 2.04731 2.65913 2.05122 2.56326 2.07215 2.07210 2.06090 2.70070 2.70077 2.06090 2.07218 2.07208 2.21338 2.19232 2.04550 2.04536 2.12893 2.10983 2.04371 2.11727 2.08885 2.07641 2.12926 2.08318 2.07063 2.10370 2.11034 2.06900 2.08953 2.08063 2.11301 2.08257 2.02091 2.17966 2.10988 2.12900 2.04357 2.12939 2.08318 2.07051 2.11729 2.08900 2.07622 2.08958 2.08059 2.11300 2.10386 2.11013 2.06905 2.08235 2.17981 2.02099 1.91162 1.91132 1.94137 1.91146 1.94127 1.84560 2.06906 2.06939 1.84558 1.94142 1.94124 1.91125 1.91157 1.91159 3.14163 3.14121 0.46168 -2.72202 -2.67987 0.41963 -2.72141 0.46256 0.42013 -2.67909 3.12398 0.02167 0.02297 -3.07934 -3.12633 0.03127 -0.02485 3.13275 -0.00407 -3.12717 3.09851 -0.02459 0.00765 -3.12876 3.13334 -0.00307 -0.01398 3.13665 3.10954 -0.02301 0.01220 -3.13932 -3.13467 -0.00300 3.12898 -0.00301 -3.12630 0.03140 -0.02508 3.13262 3.12389 0.02210 0.02315 -3.07864 0.00785 -3.12861 3.13345 -0.00301 -0.00418 -3.12705 3.09789 -0.02497 0.01208 -3.13942 -3.13474 -0.00306 -0.01391 3.13671 3.10939 -0.02317 -0.00340 3.12859 1.06897 -1.06707 -3.14070 -3.13992 1.06982 -1.06618 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00014 0.00003 -0.00001 -0.00009 0.00007 -0.00001 0.00006 -0.00001 -0.00002 0.00020 -0.00004 -0.00005 -0.00006 -0.00007 -0.00013 -0.00017 -0.00011 -0.00015 0.00006 0.00006 0.00008 0.00007 -0.00001 -0.00003 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0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00003 0.00006 -0.00009 0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00011 -0.00001 -0.00007 0.00007 -0.00002 0.00007 -0.00007 0.00002 -0.00001 0.00027 0.00010 0.00012 0.00009 0.00012 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00000 -0.00002 0.00003 0.00007 0.00005 0.00004 0.00001 0.00004 -0.00004 -0.00001 -0.00009 -0.00005 -0.00008 -0.00003 -0.00006 0.00000 0.00003 0.00008 0.00012 -0.00001 -0.00004 0.00011 0.00005 0.00013 0.00007 -0.00012 0.00000 -0.00013 -0.00001 0.00000 0.00004 0.00006 0.00010 0.00002 0.00007 -0.00011 -0.00005 -0.00012 -0.00012 -0.00017 -0.00016 0.00012 0.00011 0.00006 0.00006 -0.00023 -0.00022 -0.00009 -0.00010 -0.00010 0.00028 0.00021 0.00015 0.00000 0.00003 0.00006 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00009 -0.00001 -0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 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0.00005 0.00009 0.00021 0.00017 -0.00008 -0.00013 -0.00011 -0.00004 -0.00004 -0.00008 2.75065 2.75065 2.67160 2.68130 2.67148 2.61337 2.04906 2.62613 2.05230 2.65914 2.05121 2.65413 2.04728 2.56349 2.67146 2.68129 2.62611 2.05231 2.61336 2.04901 2.65417 2.04731 2.65911 2.05121 2.56333 2.07214 2.07208 2.06089 2.70077 2.70081 2.06089 2.07217 2.07208 2.21340 2.19232 2.04548 2.04539 2.12900 2.10982 2.04364 2.11732 2.08889 2.07632 2.12929 2.08321 2.07058 2.10375 2.11024 2.06905 2.08960 2.08054 2.11304 2.08245 2.02091 2.17979 2.10986 2.12902 2.04358 2.12937 2.08319 2.07052 2.11731 2.08900 2.07620 2.08957 2.08063 2.11298 2.10382 2.11018 2.06903 2.08239 2.17982 2.02094 1.91165 1.91132 1.94137 1.91146 1.94128 1.84558 2.06931 2.06941 1.84550 1.94140 1.94129 1.91130 1.91156 1.91160 3.14160 3.14168 0.46174 -2.72194 -2.67983 0.41968 -2.72156 0.46236 0.42000 -2.67926 3.12403 0.02176 0.02301 -3.07927 -3.12639 0.03124 -0.02489 3.13274 -0.00406 -3.12718 3.09849 -0.02463 0.00764 -3.12881 3.13331 -0.00315 -0.01404 3.13659 3.10951 -0.02304 0.01226 -3.13926 -3.13457 -0.00290 3.12894 -0.00304 -3.12635 0.03139 -0.02509 3.13266 3.12397 0.02220 0.02318 -3.07859 0.00785 -3.12860 3.13340 -0.00305 -0.00422 -3.12711 3.09783 -0.02506 0.01208 -3.13947 -3.13475 -0.00312 -0.01388 3.13678 3.10944 -0.02309 -0.00320 3.12876 1.06888 -1.06719 -3.14081 -3.13996 1.06978 -1.06626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.001063 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.024833e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4556 1.4556 1.4137 1.4189 1.4137 1.3829 1.0843 1.3897 1.086 1.4072 1.0855 1.4045 1.0834 1.3566 1.4137 1.4189 1.3897 1.086 1.3829 1.0843 1.4045 1.0834 1.4072 1.0855 1.3564 1.0965 1.0965 1.0906 1.4291 1.4292 1.0906 1.0965 1.0965 1.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 125.6106 117.1987 117.1907 121.9785 120.8843 117.0958 121.3105 119.6824 118.9696 121.9978 119.3576 118.6384 120.533 120.9136 118.5452 119.7213 119.2112 121.0667 119.3227 115.7895 124.8855 120.8872 121.9829 117.0879 122.0049 119.3572 118.6317 121.3117 119.691 118.9588 119.724 119.2091 121.0663 120.5424 120.9013 118.5479 119.3099 124.8938 115.794 109.5278 109.5107 111.2325 109.5189 111.2267 105.7449 118.5487 118.5671 105.744 111.2354 111.225 109.5063 109.5249 109.5261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 1 32 33 8 -1 180.0021 -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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 26.4521 -155.96 -153.545 24.0429 -155.9255 26.5026 24.0715 -153.5003 178.9907 1.2417 1.316 -176.433 -179.1257 1.7916 -1.4239 179.4934 -0.2333 -179.1734 177.5314 -1.4087 0.4384 -179.2647 179.5274 -0.1756 -0.8012 179.7168 178.1636 -1.3184 0.699 -179.8695 -179.6035 -0.1721 179.2771 -0.1723 -179.124 1.799 -1.4372 179.4857 178.986 1.2665 1.3264 -176.3931 0.45 -179.2559 179.5335 -0.1723 -0.2396 -179.1668 177.4963 -1.4309 0.6924 -179.8754 -179.6074 -0.1752 -0.7971 179.7201 178.155 -1.3278 -0.1951 179.255 61.2473 -61.1383 -179.9489 -179.9041 61.2965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0281497962 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 238.17669999999995 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0076,.03,.8937;.0359,-1.2822,.3138;.3922,-1.5689,-1.0348;-.2441,-2.4046,1.1368;.4221,-2.8663,-1.5184;.693,-.7638,-1.6949;-.2192,-3.7104,.6592;-.5009,-2.2359,2.1801;.1061,-3.9531,-.6846;.7063,-3.0694,-2.5469;-.4521,-4.526,1.3342;-.062,1.3163,.2736;.1908,2.4745,1.0615;-.4087,1.568,-1.0827;.1581,3.7558,.5433;.4287,2.3455,2.1154;-.4486,2.8474,-1.6122;-.7045,.7443,-1.7223;-.1403,3.9881,-.8262;-.7429,2.9628,-2.6486;-.1401,-6.3247,-.4626;-1.1638,-6.2803,-.0698;.564,-6.4211,.3736;.365,4.5867,1.2072;-.0418,-7.1901,-1.1198;.1591,-5.1867,-1.2672;-.136,5.187,-1.3321;.2758,6.1211,-.3371;.5359,7.0907,-.7804;1.132,5.7446,.2368;-.5796,6.2455,.3289;.0041,.0535,2.4335;.0127,.071,3.58; 0.000000 1.435284 0.000000 2.536887 1.424102 0.000000 2.458103 1.419645 2.412262 0.000000 3.793622 2.452676 1.384868 2.776134 0.000000 2.796767 2.176112 1.083690 3.404198 2.127193 0.000000 3.753735 2.465895 2.798138 1.390623 2.421967 3.880267 0.000000 2.651890 2.163471 3.402655 1.087598 3.863673 4.313677 2.136908 0.000000 4.285947 2.852304 2.426680 2.416195 1.405787 3.396577 1.403803 3.394638 0.000000 4.685532 3.439120 2.153264 3.861962 1.086215 2.458056 3.398054 4.949381 2.146917 0.000000 4.598805 3.435366 3.881951 2.140727 3.414144 4.963963 1.084000 2.441788 2.171523 4.304262 0.000000 1.429023 2.600643 3.200436 3.824041 4.575974 2.961698 5.043932 4.055338 5.358450 5.270676 5.950617 0.000000 2.458244 3.833477 4.558967 4.899000 5.935738 4.282067 6.211511 4.890588 6.661074 6.634833 7.035255 1.423408 0.000000 2.536262 3.204951 3.237960 4.553559 4.532474 2.650648 5.561675 5.012424 5.559358 4.989320 6.555987 1.422306 2.403818 0.000000 3.745924 5.044711 5.558613 6.201989 6.940637 5.071724 7.476660 6.246166 7.806276 7.512239 8.341873 2.464239 1.382531 2.784129 0.000000 2.654118 4.069411 5.024729 4.896316 6.353517 4.925003 6.262151 4.675273 6.900490 7.150906 6.971667 2.166169 1.088078 3.396039 2.129209 0.000000 3.796282 4.582309 4.532544 5.931424 5.780357 3.788187 6.943805 6.342261 6.885802 6.100463 7.940299 2.459633 2.774246 1.385155 2.416529 3.862162 0.000000 2.799942 2.966617 2.650782 4.278079 3.787779 2.056256 5.074620 4.914473 4.878472 4.149097 6.097749 2.173379 3.397734 1.084078 3.866054 4.309975 2.121434 0.000000 4.317672 5.395058 5.586382 6.688090 6.912155 4.901979 7.840904 6.921450 7.946278 7.313420 8.789478 2.890356 2.442123 2.448355 1.420753 3.416813 1.419200 3.412266 0.000000 4.657239 5.234706 4.942582 6.586833 6.050815 4.105921 7.466405 7.099385 7.239274 6.204665 8.487013 3.422505 3.856788 2.123456 3.410125 4.944586 1.083527 2.404377 2.176132 0.000000 6.499184 5.104962 4.819552 4.235083 3.659434 5.756400 2.845904 4.881769 2.394650 3.956970 2.561448 7.676770 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8.899329 6.785315 10.056942 9.202743 10.046111 9.138628 11.035243 5.144096 4.164293 5.054922 2.835358 4.674688 4.036188 6.046236 2.723929 4.467133 12.439335 12.553943 12.613129 2.355028 13.242850 11.226215 2.092904 1.096548 1.786174 0.000000 6.513120 7.729934 7.974112 8.939505 9.284444 7.278021 10.136231 9.048744 10.298846 9.660685 11.040429 5.146531 4.163971 5.048957 2.834886 4.677882 4.027768 6.025098 2.722320 4.446725 12.651197 12.612284 12.850055 2.359150 13.515442 11.534379 2.092739 1.096498 1.786338 1.791220 0.000000 1.413722 2.449173 3.725630 2.874173 4.856434 4.067254 4.246596 2.558729 5.081862 5.817327 4.868307 2.449056 2.874151 3.725424 4.246514 2.558860 4.856196 4.067130 5.081853 5.816959 7.074283 7.027715 6.887681 4.868198 8.121420 6.420424 6.420254 7.074561 8.121540 7.029001 6.887396 0.000000 2.584991 3.498605 4.813657 3.601570 5.857207 5.200334 4.915741 2.985430 5.915794 6.847179 5.345171 3.498547 3.601574 4.813519 4.915679 2.985537 5.857022 5.200253 5.915814 6.846875 7.705422 7.626711 7.390847 5.345058 8.774367 7.211762 7.211630 7.705721 8.774516 7.627993 7.390596 1.171269 0.000000 0.8885147 0.1587213 0.1375409 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= 307 307 307 307 307 MxSgAt= 33 MxSgA2= 33. 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. NBasis= 313 RedAO= T EigKep= 4.23D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 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= 307 307 307 308 308 MxSgAt= 33 MxSgA2= 33. 1 0.7749 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 C C C C C H C H C H H C C C C H C H C H C H H H H O O C H H H C N 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 1 1 17 17 13 1 1 1 13 14 0.06431 -0.02392 0.01599 0.01969 -0.01089 -0.00216 -0.01163 -0.00248 0.01582 0.00089 0.00090 -0.02378 0.01965 0.01615 -0.01176 -0.00250 -0.01109 -0.00225 0.01543 0.00085 -0.00096 0.00076 0.00074 0.00088 -0.00006 0.00941 0.01039 -0.00085 0.00002 0.00045 0.00067 -0.02553 0.01159 72.30095 -26.89539 17.97037 22.13543 -12.24391 -9.65600 -13.07379 -11.06356 17.78015 3.96332 4.03914 -26.73038 22.08749 18.15038 -13.21917 -11.18478 -12.46610 -10.05322 17.35009 3.81510 -1.07864 3.40409 3.28599 3.91604 -0.27312 -5.70299 -6.29726 -0.95525 0.10492 2.00981 2.99082 -28.69531 3.74504 25.79878 -9.59694 6.41228 7.89847 -4.36893 -3.44550 -4.66505 -3.94775 6.34440 1.41421 1.44127 -9.53806 7.88137 6.47651 -4.71693 -3.99101 -4.44821 -3.58724 6.19094 1.36132 -0.38489 1.21466 1.17252 1.39734 -0.09746 -2.03497 -2.24702 -0.34086 0.03744 0.71715 1.06720 -10.23920 1.33632 24.11700 -8.97134 5.99427 7.38358 -4.08413 -3.22090 -4.36095 -3.69041 5.93082 1.32202 1.34731 -8.91629 7.36759 6.05431 -4.40944 -3.73084 -4.15824 -3.35339 5.78737 1.27258 -0.35980 1.13548 1.09609 1.30625 -0.09110 -1.90231 -2.10054 -0.31864 0.03500 0.67040 0.99763 -9.57172 1.24921 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 0.577678 -0.068618 0.097290 0.133395 -0.048329 -0.002626 -0.055186 -0.003950 0.146610 -0.002389 -0.002543 -0.067165 0.138629 0.103533 -0.055492 -0.003966 -0.045838 -0.002612 0.151590 -0.002461 -0.002294 -0.000638 -0.001408 -0.002609 -0.001117 0.164914 0.182445 -0.002986 -0.000968 -0.000758 -0.001800 -0.037554 0.220115 -0.290740 0.042358 -0.065288 -0.071568 0.029624 0.000748 0.031292 -0.005865 -0.077462 0.003140 0.001519 0.041035 -0.073537 -0.067896 0.030706 -0.006088 0.028310 0.001012 -0.078815 0.003163 0.002974 0.001433 0.001724 0.001310 0.002423 -0.089475 -0.099876 0.003007 0.002191 0.000934 0.001792 -0.008879 -0.091870 -0.286938 0.026260 -0.032002 -0.061828 0.018705 0.001878 0.023894 0.009815 -0.069148 -0.000751 0.001024 0.026130 -0.065092 -0.035637 0.024786 0.010054 0.017528 0.001600 -0.072775 -0.000702 -0.000680 -0.000795 -0.000315 0.001299 -0.001306 -0.075439 -0.082568 -0.000021 -0.001223 -0.000177 0.000008 0.046433 -0.128245 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 0.044368 0.006972 -0.017981 -0.034614 0.006747 0.002877 0.003987 -0.000325 -0.015643 0.000691 -0.000367 0.006114 -0.032715 -0.018889 0.002776 -0.000252 0.007414 0.003137 -0.020563 0.000634 0.000894 0.001320 -0.000343 -0.000251 0.000262 -0.017192 -0.035372 0.001514 0.000869 0.001441 -0.000451 -0.004904 0.041078 -0.007171 -0.029124 0.074582 0.063130 -0.019458 -0.002470 -0.021415 -0.002263 0.055793 -0.000740 -0.000881 0.027728 -0.059377 -0.075494 0.018851 0.002221 0.018330 0.002449 -0.052246 0.000838 -0.000618 -0.000649 0.000169 0.000947 0.000051 0.069847 -0.083553 0.000710 0.000168 0.001213 -0.000198 0.000842 -0.002893 -0.000227 0.008585 -0.007791 -0.010864 0.001954 -0.006206 0.004654 -0.000304 -0.001882 -0.000795 0.002401 -0.009126 0.009562 0.008100 -0.004553 0.000845 -0.002338 0.006715 0.002486 0.000426 -0.001684 -0.000859 -0.001359 -0.002417 0.000049 -0.007802 0.012498 0.002229 0.000533 0.001487 0.001787 0.000901 -0.000820 -0.0511 0.9984 -0.023 0.0071 0.0234 0.9997 0.9987 0.0509 -0.0083 -0.293 -0.287 0.58 -39.318 -38.512 77.83 -14.03 -13.742 27.772 -13.115 -12.846 25.961 1 C 13 0.9584 -0.0754 0.2752 -0.2777 -0.4681 0.8389 -0.0655 0.8804 0.4696 -0.0775 0.0311 0.0464 -10.404 4.175 6.229 -3.712 1.49 2.223 -3.47 1.393 2.078 2 C 13 0.2038 0.954 -0.2198 -0.3726 0.2832 0.8837 0.9053 -0.0982 0.4132 -0.0673 -0.0659 0.1333 -9.036 -8.849 17.885 -3.224 -3.158 6.382 -3.014 -2.952 5.966 3 C 13 -0.2511 0.1817 0.9507 0.1994 0.9709 -0.1329 0.9472 -0.1562 0.28 -0.0806 -0.0772 0.1578 -10.813 -10.358 21.171 -3.858 -3.696 7.554 -3.607 -3.455 7.062 4 C 13 0.9622 -0.0835 0.2592 -0.2617 -0.021 0.9649 0.0751 0.9963 0.0421 -0.0542 0.0239 0.0302 -7.267 3.213 4.055 -2.593 1.146 1.447 -2.424 1.072 1.352 5 C 13 -0.3252 0.76 0.5627 0.8921 0.0493 0.4491 -0.3135 -0.648 0.6941 -0.0051 -0.0037 0.0088 -2.709 -1.98 4.689 -0.967 -0.706 1.673 -0.904 -0.66 1.564 6 H 1 0.9674 -0.0543 0.2473 -0.231 -0.5894 0.7741 -0.1037 0.806 0.5827 -0.0609 0.0267 0.0341 -8.17 3.588 4.582 -2.915 1.28 1.635 -2.725 1.197 1.528 7 C 13 0.2141 0.9756 0.0495 0.964 -0.2192 0.1506 -0.1577 -0.0155 0.9874 -0.006 -0.0042 0.0102 -3.176 -2.256 5.432 -1.133 -0.805 1.938 -1.059 -0.753 1.812 8 H 1 -0.2431 -0.3526 0.9037 -0.0239 0.9335 0.3578 0.9697 -0.0654 0.2354 -0.0834 -0.0778 0.1612 -11.195 -10.438 21.633 -3.995 -3.724 7.719 -3.734 -3.482 7.216 9 C 13 0.9415 -0.0664 0.3305 -0.3058 0.2445 0.9202 0.1419 0.9674 -0.2099 -0.0027 -7.0E-4 0.0034 -1.439 -0.382 1.822 -0.514 -0.136 0.65 -0.48 -0.127 0.608 10 H 1 0.9616 -0.0669 0.2663 -0.2389 -0.6822 0.691 -0.1354 0.7281 0.672 -0.0028 -0.001 0.0038 -1.473 -0.556 2.029 -0.526 -0.198 0.724 -0.491 -0.185 0.677 11 H 1 0.9605 -0.0715 -0.2688 0.2671 0.5074 0.8193 -0.0778 0.8588 -0.5064 -0.0754 0.0295 0.0459 -10.115 3.961 6.154 -3.609 1.413 2.196 -3.374 1.321 2.053 12 C 13 0.22 -0.2378 0.9461 0.1983 0.9605 0.1953 0.9551 -0.1446 -0.2585 -0.0813 -0.0783 0.1597 -10.91 -10.513 21.424 -3.893 -3.751 7.644 -3.639 -3.507 7.146 13 C 13 0.1423 0.9866 0.0801 0.3861 -0.1298 0.9133 0.9114 -0.099 -0.3994 -0.07 -0.0687 0.1387 -9.388 -9.219 18.607 -3.35 -3.29 6.64 -3.132 -3.075 6.207 14 C 13 0.9748 -0.0409 -0.2193 0.1972 0.6174 0.7615 -0.1043 0.7856 -0.6099 -0.0598 0.026 0.0339 -8.031 3.486 4.545 -2.866 1.244 1.622 -2.679 1.163 1.516 15 C 13 0.1864 0.9795 -0.0764 0.9707 -0.1956 -0.1393 0.1514 0.0482 0.9873 -0.0062 -0.0042 0.0104 -3.309 -2.259 5.568 -1.181 -0.806 1.987 -1.104 -0.754 1.857 16 H 1 0.9612 -0.0968 -0.2585 0.264 0.05 0.9632 0.0804 0.994 -0.0736 -0.0515 0.0224 0.0291 -6.913 3.01 3.903 -2.467 1.074 1.393 -2.306 1.004 1.302 17 C 13 -0.2959 0.7464 -0.596 0.9022 0.0134 -0.431 0.3137 0.6653 0.6774 -0.0056 -0.0037 0.0093 -2.984 -1.993 4.978 -1.065 -0.711 1.776 -0.995 -0.665 1.66 18 H 1 0.2305 0.3953 0.8892 -0.01 0.9147 -0.4041 0.973 -0.0843 -0.2148 -0.0852 -0.0797 0.1649 -11.435 -10.694 22.128 -4.08 -3.816 7.896 -3.814 -3.567 7.381 19 C 13 0.9327 -0.0737 -0.353 0.3374 -0.1672 0.9264 0.1273 0.9832 0.1311 -0.0028 -5.0E-4 0.0033 -1.509 -0.253 1.762 -0.539 -0.09 0.629 -0.503 -0.084 0.588 20 H 1 0.9651 -0.0805 0.2492 -0.1985 0.396 0.8966 0.1708 0.9147 -0.3662 -0.0025 -0.0013 0.0038 -0.339 -0.173 0.512 -0.121 -0.062 0.183 -0.113 -0.058 0.171 21 C 13 0.8074 -0.2072 0.5525 -0.4027 0.4908 0.7726 0.4312 0.8463 -0.3128 -0.0014 -0.001 0.0024 -0.758 -0.534 1.293 -0.27 -0.191 0.461 -0.253 -0.178 0.431 22 H 1 0.9951 0.0907 -0.0398 -0.0049 0.4467 0.8947 -0.0989 0.8901 -0.445 -0.0014 -0.001 0.0024 -0.772 -0.531 1.303 -0.275 -0.189 0.465 -0.257 -0.177 0.434 23 H 1 0.955 -0.1036 -0.2779 0.2659 0.7139 0.6477 0.1312 -0.6925 0.7094 -0.0029 -0.001 0.0038 -1.524 -0.521 2.045 -0.544 -0.186 0.73 -0.508 -0.174 0.682 24 H 1 -0.2491 0.0048 0.9685 0.9657 -0.0747 0.2488 0.0735 0.9972 0.014 -0.0013 -0.0011 0.0024 -0.704 -0.6 1.304 -0.251 -0.214 0.465 -0.235 -0.2 0.435 25 H 1 -0.1933 0.499 0.8448 0.1871 0.864 -0.4675 0.9631 -0.0677 0.2603 -0.096 -0.089 0.185 6.948 6.438 -13.387 2.479 2.297 -4.777 2.318 2.148 -4.465 26 O 17 0.1798 -0.5103 0.841 0.2416 0.8516 0.4651 0.9536 -0.1196 -0.2764 -0.108 -0.1031 0.2111 7.816 7.459 -15.275 2.789 2.662 -5.45 2.607 2.488 -5.095 27 O 17 0.9757 -0.208 -0.0688 -0.035 -0.4581 0.8882 0.2162 0.8642 0.4543 -0.0034 -0.0012 0.0046 -0.451 -0.161 0.612 -0.161 -0.057 0.218 -0.15 -0.054 0.204 28 C 13 -0.2632 -0.0809 0.9613 0.9325 -0.2767 0.232 0.2472 0.9575 0.1483 -0.0013 -0.0012 0.0025 -0.701 -0.632 1.332 -0.25 -0.225 0.475 -0.234 -0.211 0.444 29 H 1 0.859 -0.1991 -0.4718 0.2357 -0.6641 0.7095 0.4546 0.7206 0.5235 -0.0018 -0.0012 0.0029 -0.938 -0.622 1.56 -0.335 -0.222 0.557 -0.313 -0.207 0.52 30 H 1 0.9907 0.1341 -0.0235 0.0899 -0.5145 0.8527 -0.1022 0.8469 0.5218 -0.0019 -0.0011 0.0029 -0.991 -0.582 1.573 -0.353 -0.208 0.561 -0.33 -0.194 0.525 31 H 1 0.9863 0.1643 -0.0115 -0.1645 0.9863 -0.0138 0.0091 0.0155 0.9998 -0.0384 -0.0081 0.0465 -5.15 -1.083 6.234 -1.838 -0.387 2.224 -1.718 -0.361 2.079 32 C 13 3.30395323e-02 1.30074528e-01 -1.31319045e+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 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 1 1 1 1 8 8 6 1 1 1 6 7 0.000486924 -0.001161735 0.053988303 0.000231154 -0.011226699 0.000659473 0.000386136 0.003248345 0.000657823 -0.001344852 -0.002961160 -0.000526586 -0.000028522 0.001387378 -0.000057973 0.000090376 -0.000543294 -0.000068044 0.000022529 0.001270554 0.000810070 -0.000059102 -0.002150404 -0.001852799 0.000263723 -0.004142814 -0.002037505 -0.000083697 0.000496849 0.000425202 -0.000020083 0.000507389 -0.000055037 0.000496333 0.015213997 0.001340204 0.000308599 -0.003522078 -0.000770173 -0.001137928 -0.003327423 0.001315611 -0.002842207 -0.009728619 0.002467181 -0.000007478 0.002130592 -0.002102543 -0.000057691 0.005635982 -0.000127823 0.000174676 0.000725275 -0.000165371 -0.001201632 -0.063420918 0.024860297 0.000615814 0.003723508 -0.001730620 -0.000519749 -0.002077729 0.001482567 0.000237517 0.000167705 -0.000376652 0.000004496 0.000191844 -0.000411172 -0.003629093 -0.012868147 0.003040663 0.000028686 0.000309075 -0.000014105 -0.000008965 0.006527455 0.001871605 0.010522865 0.037306184 -0.016939540 -0.000871241 0.029071536 -0.002359478 -0.003977484 -0.006594162 -0.006274522 0.000633251 0.009992892 -0.009366206 0.001683501 0.006659315 0.006520597 -0.000784692 -0.001483434 -0.102054243 0.000387838 0.000642739 0.047850798 0.102054243 0.015614063 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7747 0.7734 0.7727 0.7716 0.7723 0.7721 0.7721 0.7721 0.7722 open 1 1 1 -823.315312757035 -823.315318307574 -0.000005550539 -823.315318347115 -0.000000039542 -823.315318380702 -0.000000033586 -823.315318384942 -0.000000004241 -823.315318386013 -0.000000001070 -823.315318386100 -0.000000000087 -823.315318386140 -0.000000000040 -823.315318386112 0.000000000028 -823.315318386 9 0.7722 8.155273799012e+02 -4.425402797084e+03 1.530394982098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2430936030. IVT= 569593 IEndB= 569593 NGot= 5502926848 MDV= 3087470234 LenX= 3087470234 LenY= 3087371824 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7722 (Enter /mnt/data/applications/G09/g09/l716.exe) 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 C C C C C H C H C H H C C C C H C H C H C H H H H O O C H H H C N 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 1 1 17 17 13 1 1 1 13 14 0.06203 -0.02265 0.01457 0.01822 -0.00938 -0.00179 -0.00922 -0.00212 0.01327 0.00087 0.00072 -0.02264 0.01822 0.01457 -0.00921 -0.00212 -0.00937 -0.00179 0.01326 0.00087 -0.00085 0.00068 0.00063 0.00072 -0.00005 0.00842 0.00841 -0.00085 -0.00005 0.00068 0.00063 -0.03031 0.02317 69.73540 -25.46074 16.37919 20.48540 -10.54568 -8.02003 -10.36046 -9.46985 14.91948 3.87424 3.21231 -25.45667 20.48261 16.38030 -10.35069 -9.46265 -10.53859 -8.01656 14.90886 3.87481 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AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0235,-.0204,1.2104;.038,-1.3139,.5459;.6099,-1.4701,-.7432;-.4298,-2.4829,1.1887;.6798,-2.7092,-1.3532;1.0347,-.6106,-1.2498;-.3658,-3.7321,.583;-.8668,-2.4069,2.18;.1857,-3.855,-.7028;1.1307,-2.8234,-2.3339;-.7486,-4.5965,1.1122;-.0544,1.2738,.5449;.3839,2.4421,1.2092;-.5672,1.4313,-.7687;.3479,3.6918,.6025;.7753,2.3651,2.2194;-.6089,2.671,-1.38;-.9693,.5727,-1.2948;-.1446,3.8162,-.707;-1.015,2.786,-2.3801;-.1714,-6.222,-.7789;-1.2461,-6.1677,-.5683;.3736,-6.4341,.1487;.7066,4.5555,1.1493;.0183,-7.0156,-1.5025;.2976,-5.0187,-1.391;-.2249,4.9804,-1.3984;.2155,6.1834,-.7648;.0582,6.9774,-1.4956;1.2797,6.1294,-.5062;-.3707,6.3944,.1375;-.0561,-.0209,2.6238;-.0826,-.0214,3.7948; Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 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 0 238.17669999999995 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0235,-.0204,1.2104;.038,-1.3139,.5459;.6099,-1.4701,-.7432;-.4298,-2.4829,1.1887;.6798,-2.7092,-1.3532;1.0347,-.6106,-1.2498;-.3658,-3.7321,.583;-.8668,-2.4069,2.18;.1857,-3.855,-.7028;1.1307,-2.8234,-2.3339;-.7486,-4.5965,1.1122;-.0544,1.2738,.5449;.3839,2.4421,1.2092;-.5672,1.4313,-.7687;.3479,3.6918,.6025;.7753,2.3651,2.2194;-.6089,2.671,-1.38;-.9693,.5727,-1.2948;-.1446,3.8162,-.707;-1.015,2.786,-2.3801;-.1714,-6.222,-.7789;-1.2461,-6.1677,-.5683;.3736,-6.4341,.1487;.7066,4.5555,1.1493;.0183,-7.0156,-1.5025;.2976,-5.0187,-1.391;-.2249,4.9804,-1.3984;.2155,6.1834,-.7648;.0582,6.9774,-1.4956;1.2797,6.1294,-.5062;-.3707,6.3944,.1375;-.0561,-.0209,2.6238;-.0826,-.0214,3.7948; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 1 1 16 16 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 0 2 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -4.5500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-86435.chk" Berny optimization. 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 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4556 1.4556 1.4137 1.4189 1.4137 1.3829 1.0843 1.3897 1.086 1.4072 1.0855 1.4045 1.0834 1.3566 1.4137 1.4189 1.3897 1.086 1.3829 1.0843 1.4045 1.0834 1.4072 1.0855 1.3564 1.0965 1.0965 1.0906 1.4291 1.4292 1.0906 1.0965 1.0965 1.1713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 125.6106 117.1987 117.1907 121.9785 120.8843 117.0958 121.3105 119.6824 118.9696 121.9978 119.3576 118.6384 120.533 120.9136 118.5452 119.7213 119.2112 121.0667 119.3227 115.7895 124.8855 120.8872 121.9829 117.0879 122.0049 119.3572 118.6317 121.3117 119.691 118.9588 119.724 119.2091 121.0663 120.5424 120.9013 118.5479 119.3099 124.8938 115.794 109.5278 109.5107 111.2325 109.5189 111.2267 105.7449 118.5487 118.5671 105.744 111.2354 111.225 109.5063 109.5249 109.5261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 1 1 32 32 33 33 8 8 -1 -2 180.0021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9782 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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 31 26.4521 -155.96 -153.545 24.0429 -155.9255 26.5026 24.0715 -153.5003 178.9907 1.2417 1.316 -176.433 -179.1257 1.7916 -1.4239 179.4934 -0.2333 -179.1734 177.5314 -1.4087 0.4384 -179.2647 179.5274 -0.1756 -0.8012 179.7168 178.1636 -1.3184 0.699 -179.8695 -179.6035 -0.1721 179.2771 -0.1723 -179.124 1.799 -1.4372 179.4857 178.986 1.2665 1.3264 -176.3931 0.45 -179.2559 179.5335 -0.1723 -0.2396 -179.1668 177.4963 -1.4309 0.6924 -179.8754 -179.6074 -0.1752 -0.7971 179.7201 178.155 -1.3278 -0.1951 179.255 61.2473 -61.1383 -179.9489 -179.9041 61.2965 -61.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00409 0.00459 0.00460 0.01346 0.01391 0.01599 0.01623 0.01663 0.01783 0.01877 0.01946 0.02003 0.02032 0.02136 0.02180 0.02211 0.02246 0.02386 0.02616 0.02619 0.02639 0.02693 0.03021 0.03075 0.03156 0.08296 0.08954 0.08966 0.08984 0.08987 0.09866 0.11303 0.11335 0.11919 0.11992 0.12345 0.12360 0.13085 0.13181 0.13287 0.13336 0.17079 0.17111 0.18138 0.18573 0.18854 0.18904 0.18919 0.19063 0.19106 0.19383 0.19618 0.19979 0.21691 0.21972 0.22263 0.27392 0.28435 0.30511 0.31312 0.33127 0.33333 0.33397 0.33402 0.33470 0.34085 0.34894 0.34929 0.35628 0.36193 0.36393 0.36401 0.36417 0.36665 0.36789 0.36794 0.37283 0.37289 0.38353 0.40632 0.40844 0.41940 0.42185 0.43177 0.44224 0.45706 0.45730 0.48508 0.50794 0.51225 0.55185 0.55412 1.15811 Angle between quadratic step and forces= 60.80 degrees. 1 2 0.00033184 0.00000005 0.00000003 0.00000000 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 R34 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 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 2.75064 2.75062 2.67155 2.68134 2.67145 2.61335 2.04905 2.62616 2.05231 2.65914 2.05121 2.65404 2.04729 2.56355 2.67143 2.68132 2.62612 2.05231 2.61335 2.04901 2.65417 2.04731 2.65913 2.05122 2.56326 2.07215 2.07210 2.06090 2.70070 2.70077 2.06090 2.07218 2.07208 2.21338 2.19232 2.04550 2.04536 2.12893 2.10983 2.04371 2.11727 2.08885 2.07641 2.12926 2.08318 2.07063 2.10370 2.11034 2.06900 2.08953 2.08063 2.11301 2.08257 2.02091 2.17966 2.10988 2.12900 2.04357 2.12939 2.08318 2.07051 2.11729 2.08900 2.07622 2.08958 2.08059 2.11300 2.10386 2.11013 2.06905 2.08235 2.17981 2.02099 1.91162 1.91132 1.94137 1.91146 1.94127 1.84560 2.06906 2.06939 1.84558 1.94142 1.94124 1.91125 1.91157 1.91159 3.14163 3.14121 0.46168 -2.72202 -2.67987 0.41963 -2.72141 0.46256 0.42013 -2.67909 3.12398 0.02167 0.02297 -3.07934 -3.12633 0.03127 -0.02485 3.13275 -0.00407 -3.12717 3.09851 -0.02459 0.00765 -3.12876 3.13334 -0.00307 -0.01398 3.13665 3.10954 -0.02301 0.01220 -3.13932 -3.13467 -0.00300 3.12898 -0.00301 -3.12630 0.03140 -0.02508 3.13262 3.12389 0.02210 0.02315 -3.07864 0.00785 -3.12861 3.13345 -0.00301 -0.00418 -3.12705 3.09789 -0.02497 0.01208 -3.13942 -3.13474 -0.00306 -0.01391 3.13671 3.10939 -0.02317 -0.00340 3.12859 1.06897 -1.06707 -3.14070 -3.13992 1.06982 -1.06618 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00007 0.00005 0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00025 0.00002 -0.00006 -0.00004 0.00004 0.00006 -0.00004 0.00003 -0.00003 0.00034 0.00022 0.00023 0.00022 0.00023 -0.00032 -0.00035 -0.00031 -0.00034 0.00005 0.00002 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00006 -0.00005 -0.00004 -0.00003 0.00006 0.00005 0.00011 0.00010 0.00003 0.00004 -0.00003 0.00001 0.00000 0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00000 -0.00005 -0.00009 0.00000 -0.00004 -0.00001 -0.00009 -0.00006 -0.00014 0.00004 0.00011 0.00008 0.00015 0.00039 0.00032 -0.00016 -0.00019 -0.00018 0.00005 0.00004 0.00000 0.00001 0.00002 0.00006 -0.00008 0.00005 0.00005 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00013 -0.00001 -0.00012 0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00013 -0.00002 -0.00002 -0.00002 0.00012 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00009 -0.00002 -0.00007 0.00006 0.00005 -0.00011 0.00002 0.00002 -0.00004 0.00007 -0.00015 0.00008 0.00009 -0.00009 0.00000 -0.00016 0.00005 0.00012 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00007 0.00005 0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00025 0.00002 -0.00006 -0.00004 0.00004 0.00006 -0.00004 0.00003 -0.00003 0.00034 0.00022 0.00023 0.00022 0.00023 -0.00032 -0.00035 -0.00031 -0.00034 0.00005 0.00002 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00006 -0.00005 -0.00004 -0.00003 0.00006 0.00005 0.00011 0.00010 0.00003 0.00004 -0.00003 0.00001 0.00000 0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00000 -0.00005 -0.00009 0.00000 -0.00004 -0.00001 -0.00009 -0.00006 -0.00014 0.00004 0.00011 0.00008 0.00015 0.00039 0.00032 -0.00016 -0.00019 -0.00018 0.00005 0.00004 0.00000 2.75065 2.75063 2.67160 2.68126 2.67150 2.61339 2.04906 2.62611 2.05231 2.65913 2.05121 2.65417 2.04728 2.56343 2.67147 2.68128 2.62611 2.05230 2.61337 2.04901 2.65418 2.04730 2.65911 2.05121 2.56339 2.07213 2.07208 2.06089 2.70082 2.70082 2.06090 2.07216 2.07208 2.21338 2.19230 2.04546 2.04542 2.12902 2.10981 2.04363 2.11733 2.08890 2.07630 2.12928 2.08321 2.07059 2.10377 2.11019 2.06909 2.08962 2.08054 2.11301 2.08241 2.02095 2.17978 2.10985 2.12902 2.04359 2.12937 2.08317 2.07053 2.11730 2.08899 2.07622 2.08956 2.08063 2.11299 2.10383 2.11018 2.06904 2.08240 2.17983 2.02092 1.91167 1.91134 1.94135 1.91148 1.94125 1.84556 2.06931 2.06941 1.84552 1.94139 1.94129 1.91131 1.91153 1.91162 3.14160 3.14156 0.46190 -2.72178 -2.67965 0.41986 -2.72173 0.46221 0.41981 -2.67943 3.12403 0.02170 0.02301 -3.07932 -3.12639 0.03124 -0.02489 3.13273 -0.00407 -3.12718 3.09854 -0.02457 0.00764 -3.12882 3.13332 -0.00315 -0.01404 3.13660 3.10950 -0.02304 0.01226 -3.13927 -3.13456 -0.00290 3.12901 -0.00296 -3.12633 0.03141 -0.02509 3.13265 3.12395 0.02211 0.02318 -3.07866 0.00785 -3.12856 3.13340 -0.00300 -0.00423 -3.12714 3.09789 -0.02502 0.01207 -3.13951 -3.13480 -0.00320 -0.01387 3.13682 3.10947 -0.02302 -0.00301 3.12891 1.06881 -1.06726 -3.14088 -3.13986 1.06986 -1.06619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.001103 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.063975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4556 1.4556 1.4137 1.4189 1.4137 1.3829 1.0843 1.3897 1.086 1.4072 1.0855 1.4045 1.0834 1.3566 1.4137 1.4189 1.3897 1.086 1.3829 1.0843 1.4045 1.0834 1.4072 1.0855 1.3564 1.0965 1.0965 1.0906 1.4291 1.4292 1.0906 1.0965 1.0965 1.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 125.6106 117.1987 117.1907 121.9785 120.8843 117.0958 121.3105 119.6824 118.9696 121.9978 119.3576 118.6384 120.533 120.9136 118.5452 119.7213 119.2112 121.0667 119.3227 115.7895 124.8855 120.8872 121.9829 117.0879 122.0049 119.3572 118.6317 121.3117 119.691 118.9588 119.724 119.2091 121.0663 120.5424 120.9013 118.5479 119.3099 124.8938 115.794 109.5278 109.5107 111.2325 109.5189 111.2267 105.7449 118.5487 118.5671 105.744 111.2354 111.225 109.5063 109.5249 109.5261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 1 32 33 8 -1 180.0021 -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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 26.4521 -155.96 -153.545 24.0429 -155.9255 26.5026 24.0715 -153.5003 178.9907 1.2417 1.316 -176.433 -179.1257 1.7916 -1.4239 179.4934 -0.2333 -179.1734 177.5314 -1.4087 0.4384 -179.2647 179.5274 -0.1756 -0.8012 179.7168 178.1636 -1.3184 0.699 -179.8695 -179.6035 -0.1721 179.2771 -0.1723 -179.124 1.799 -1.4372 179.4857 178.986 1.2665 1.3264 -176.3931 0.45 -179.2559 179.5335 -0.1723 -0.2396 -179.1668 177.4963 -1.4309 0.6924 -179.8754 -179.6074 -0.1752 -0.7971 179.7201 178.155 -1.3278 -0.1951 179.255 61.2473 -61.1383 -179.9489 -179.9041 61.2965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0289991277 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.455578 0.000000 2.513882 1.418906 0.000000 2.495925 1.413671 2.416407 0.000000 3.781099 2.442382 1.382924 2.782682 0.000000 2.742483 2.170891 1.084312 3.405363 2.130912 0.000000 3.779875 2.451887 2.797782 1.389702 2.426578 3.881256 0.000000 2.710427 2.164097 3.406367 1.086034 3.868660 4.313443 2.134821 0.000000 4.290562 2.835183 2.422774 2.416419 1.407158 3.398009 1.404456 3.393408 0.000000 4.663860 3.430131 2.152451 3.867765 1.085453 2.465921 3.402013 4.953659 2.148964 0.000000 4.634206 3.422612 3.881029 2.138813 3.417581 4.964484 1.083380 2.438953 2.171767 4.307096 0.000000 1.455564 2.589340 3.103066 3.829875 4.472780 2.820993 5.015638 4.108584 5.283838 5.145724 5.938270 0.000000 2.495937 3.829800 4.378122 4.991808 5.761029 3.973607 6.250943 5.100867 6.583995 6.390363 7.129724 1.413658 0.000000 2.513913 3.103323 3.131156 4.378467 4.363533 2.639511 5.341133 4.849296 5.340087 4.840980 6.316964 1.418895 2.416285 0.000000 3.779912 5.015627 5.340793 6.251032 6.701307 4.734271 7.458101 6.415419 7.660593 7.189048 8.375979 2.451944 1.389685 2.797736 0.000000 2.710460 4.108460 4.848969 5.100780 6.206517 4.577925 6.415236 5.046758 6.897595 6.912225 7.211899 2.164085 1.086038 3.406274 2.134736 0.000000 3.781123 4.472995 4.363454 5.761374 5.532491 3.672542 6.701654 6.206874 6.609065 5.841625 7.684196 2.442388 2.782523 1.382924 2.426474 3.868505 0.000000 2.742695 2.821727 2.640280 3.974328 3.673387 2.327717 4.735096 4.578460 4.614034 4.125901 5.706323 2.170953 3.405286 1.084287 3.881164 4.313436 2.130775 0.000000 4.290763 5.284094 5.339989 6.584373 6.608983 4.613289 7.660916 6.898039 7.678387 6.953973 8.628282 2.835401 2.416498 2.422882 1.404527 3.393441 1.407150 3.397974 0.000000 4.663772 5.145866 4.840878 6.390635 5.841622 4.125036 7.189357 6.912482 6.954060 6.005964 8.171161 3.430055 3.867612 2.152328 3.401984 4.953509 1.085458 2.465536 2.148990 0.000000 6.514571 5.088038 4.815902 4.233064 3.659794 5.758847 2.844714 4.877888 2.394960 3.957827 2.559621 7.612666 8.906605 7.663541 10.023038 9.144631 8.924076 6.860821 10.038542 9.188068 0.000000 6.515218 5.142883 5.054039 4.163029 4.035611 6.045468 2.834206 4.673406 2.723316 4.466671 2.353779 7.618034 8.941180 7.631863 10.055881 9.201399 8.898748 6.785051 10.045447 9.138104 1.096537 0.000000 6.513139 5.146505 5.049073 4.163991 4.027926 6.025448 2.834849 4.677958 2.722468 4.446794 2.358924 7.729892 8.939330 7.974397 10.136086 9.048488 9.284705 7.278879 10.299031 9.660941 1.096506 1.791237 0.000000 4.634193 5.938167 6.316540 7.129705 7.683738 5.705494 8.375856 7.211987 8.627833 8.170746 9.267027 3.422638 2.138783 3.880992 1.083391 2.438795 3.417520 4.964401 2.171834 4.307147 10.983824 11.034066 11.040125 0.000000 7.502969 6.058457 5.628425 5.290379 4.359401 6.490004 3.908752 5.965261 3.264416 4.416217 3.643742 8.538730 9.845520 8.498857 10.917270 10.120385 9.707644 7.655064 10.862184 9.894901 1.090582 1.786214 1.786278 11.891009 0.000000 5.643942 4.188601 3.620818 3.689702 2.341238 4.471557 2.447889 4.574851 1.356574 2.530392 2.745625 6.592944 7.901416 6.537430 8.935856 8.233085 7.743023 5.733963 8.872434 7.975950 1.429149 2.092828 2.092734 9.913980 2.019334 0.000000 5.643987 6.593054 6.537187 7.901660 7.742794 5.733084 8.936053 8.233400 8.872308 7.975706 9.914313 4.188663 3.689672 3.620782 2.447909 4.574786 2.341160 4.471342 1.356421 2.530445 11.219676 11.225502 11.534424 2.745750 11.998884 10.012796 0.000000 6.515015 7.613104 7.663625 8.907148 8.924125 6.860370 10.023502 9.145253 10.038668 9.188105 10.984419 5.088485 4.233511 4.816131 2.845185 4.878319 3.659889 5.758871 2.395090 3.957925 12.411442 12.438801 12.651502 2.560261 13.221009 11.219908 1.429186 0.000000 7.503271 8.539052 8.498877 9.845920 9.707633 7.654584 10.917607 10.120830 10.862224 9.894903 11.891459 6.058763 5.290744 5.628464 3.909163 5.965665 4.359321 6.489774 3.264423 4.416105 13.220910 13.242194 13.515661 3.644416 13.993065 11.999036 2.019352 1.090582 0.000000 6.516499 7.619170 7.632570 8.942403 8.899329 6.785315 10.056942 9.202743 10.046111 9.138628 11.035243 5.144096 4.164293 5.054922 2.835358 4.674688 4.036188 6.046236 2.723929 4.467133 12.439335 12.553943 12.613129 2.355028 13.242850 11.226215 2.092904 1.096548 1.786174 0.000000 6.513120 7.729934 7.974112 8.939505 9.284444 7.278021 10.136231 9.048744 10.298846 9.660685 11.040429 5.146531 4.163971 5.048957 2.834886 4.677882 4.027768 6.025098 2.722320 4.446725 12.651197 12.612284 12.850055 2.359150 13.515442 11.534379 2.092739 1.096498 1.786338 1.791220 0.000000 1.413722 2.449173 3.725630 2.874173 4.856434 4.067254 4.246596 2.558729 5.081862 5.817327 4.868307 2.449056 2.874151 3.725424 4.246514 2.558860 4.856196 4.067130 5.081853 5.816959 7.074283 7.027715 6.887681 4.868198 8.121420 6.420424 6.420254 7.074561 8.121540 7.029001 6.887396 0.000000 2.584991 3.498605 4.813657 3.601570 5.857207 5.200334 4.915741 2.985430 5.915794 6.847179 5.345171 3.498547 3.601574 4.813519 4.915679 2.985537 5.857022 5.200253 5.915814 6.846875 7.705422 7.626711 7.390847 5.345058 8.774367 7.211762 7.211630 7.705721 8.774516 7.627993 7.390596 1.171269 0.000000 0.8885147 0.1587213 0.1375409 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. NBasis= 313 RedAO= T EigKep= 4.23D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 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= 307 307 307 308 308 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -823.315318386143 -823.315318386 1 0.7722 8.155273816979e+02 -4.425402799741e+03 1.530394982957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2430936030. IVT= 569593 IEndB= 569593 NGot= 5502926848 MDV= 3087470234 LenX= 3087470234 LenY= 3087371824 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7722 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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= 5502925888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2431120468. 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= 49141 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= 3.28D-14 1.00D-09 XBig12= 1.25D+03 2.69D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 1.21D+02 1.69D+00. 99 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 5.94D+00 5.83D-01. 99 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 1.29D-01 4.11D-02. 99 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 6.72D-04 2.79D-03. 99 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 2.67D-06 1.33D-04. 68 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 9.19D-09 5.82D-06. 14 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 2.89D-11 3.83D-07. 3 vectors produced by pass 8 Test12= 3.28D-14 1.00D-09 XBig12= 1.19D-13 2.28D-08. 1 vectors produced by pass 9 Test12= 3.28D-14 1.00D-09 XBig12= 6.60D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 680 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.570 13.406 492.203 -3.583 0.406 268.036 138.950 14.610 493.536 -4.782 0.388 348.745 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 C C C C C H C H C H H C C C C H C H C H C H H H H O O C H H H C N 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 1 1 17 17 13 1 1 1 13 14 0.06203 -0.02265 0.01457 0.01822 -0.00938 -0.00179 -0.00922 -0.00212 0.01327 0.00087 0.00072 -0.02264 0.01822 0.01457 -0.00921 -0.00212 -0.00937 -0.00179 0.01326 0.00087 -0.00085 0.00068 0.00063 0.00072 -0.00005 0.00842 0.00841 -0.00085 -0.00005 0.00068 0.00063 -0.03031 0.02317 69.73537 -25.46096 16.37947 20.48569 -10.54599 -8.02019 -10.36077 -9.47001 14.91977 3.87441 3.21248 -25.45662 20.48256 16.38027 -10.35065 -9.46261 -10.53856 -8.01654 14.90884 3.87480 -0.95087 3.02799 2.80440 3.21131 -0.22260 -5.10189 -5.10083 -0.95055 -0.22221 3.03098 2.80287 -34.07814 7.48715 24.88331 -9.08510 5.84460 7.30980 -3.76307 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