Gaussian 16 GINC-NODE6 SOFIA indole frequency and population ES64L-G16RevA.03 20-Apr-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 CS[SG(C8H7N)] RB3LYP Gen Freq #B3LYP/ChkBasis Freq=NoRaman POP=NBORead Integral=UltraFineGrid SCRF=(solvent=Dichloromethane) #geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; g16 Output=indolefreq.log Chk=indole.chk #B3LYP/ChkBasis Freq=NoRaman POP=NBORead Integral=UltraFineGrid SCRF=( 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2201,71=2,72=9,74=-5,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=9,98=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=2,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 indole frequency and population Structure from the checkpoint file: "indole.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,0.494967,0.618741,0. C,0,0.,-0.716771,0. C,0,-1.369892,-1.008902,0. C,0,-2.255428,0.065461,0. C,0,-1.788219,1.398887,0. C,0,-0.426706,1.683255,0. C,0,1.931355,0.532394,0. C,0,2.255372,-0.800706,0. H,0,-1.731737,-2.033657,0. H,0,-3.324738,-0.125296,0. H,0,-2.507581,2.21278,0. H,0,-0.077816,2.71242,0. H,0,2.632775,1.354936,0. H,0,1.060621,-2.564927,0. N,0,1.09656,-1.558515,0. H,0,3.223868,-1.280803,0. Recover connectivity data from disk. Berny optimization. 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. 0.00616 0.00706 0.01321 0.01679 0.02002 0.02568 0.03780 0.04293 0.05050 0.05093 0.05264 0.05511 0.06147 0.08082 0.08300 0.09073 0.09204 0.13743 0.14266 0.17900 0.18392 0.20840 0.21632 0.22054 0.28167 0.29184 0.29994 0.38069 0.52853 0.55538 0.71160 0.77297 0.78159 0.88961 0.94510 1.05155 1.07060 1.14366 1.24000 1.25997 1.31115 1.32449 Angle between quadratic step and forces= 62.77 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002818 0.000868 0.008737 0.002611 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.499828e-05 0.000000 1.424284 0.000000 2.475262 1.400694 0.000000 2.805493 2.387225 1.392275 0.000000 2.412792 2.770151 2.443859 1.412908 0.000000 1.408074 2.437663 2.852597 2.441615 1.390893 0.000000 1.438981 2.300119 3.643326 4.212740 3.819168 2.623916 0.000000 2.261384 2.256933 3.631237 4.593208 4.603133 3.655626 1.371912 0.000000 3.463153 2.175569 1.086763 2.163458 3.433009 3.939358 4.472456 4.173393 0.000000 3.891496 3.376940 2.145270 1.086192 2.164261 3.416057 5.297081 5.620837 2.485859 0.000000 3.399449 3.856194 3.416661 2.162073 1.086234 2.147193 4.746351 5.636206 4.316730 2.476761 0.000000 2.170616 3.430074 3.939251 3.427592 2.156582 1.086694 2.964672 4.217324 5.026003 4.312208 2.480604 0.000000 2.261019 3.350145 4.648556 5.055420 4.421212 3.077047 1.081002 2.188430 5.525534 6.138652 5.211445 3.031512 0.000000 3.233528 2.130868 2.885933 4.232626 4.881364 4.501021 3.217386 2.130705 2.842448 5.018284 5.963099 5.398743 4.223387 0.000000 2.258840 1.382381 2.526947 3.724664 4.131365 3.581817 2.251396 1.384601 2.867930 4.647794 5.216560 4.429452 3.293653 1.007053 0.000000 3.324931 3.272836 4.601800 5.642261 5.683463 4.702375 2.226718 1.080961 5.012465 6.649770 6.712275 5.181404 2.701205 2.515673 2.145359 0.000000 C8H7N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 3.8694191 1.6277871 1.1457803 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 1 -363.851253208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=348049998. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.06D-14 1.96D-09 XBig12= 1.86D+02 8.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.06D-14 1.96D-09 XBig12= 2.75D+01 1.25D+00. 48 vectors produced by pass 2 Test12= 1.06D-14 1.96D-09 XBig12= 2.40D-01 8.24D-02. 48 vectors produced by pass 3 Test12= 1.06D-14 1.96D-09 XBig12= 8.23D-04 5.09D-03. 48 vectors produced by pass 4 Test12= 1.06D-14 1.96D-09 XBig12= 1.28D-06 1.46D-04. 44 vectors produced by pass 5 Test12= 1.06D-14 1.96D-09 XBig12= 1.15D-09 4.68D-06. 11 vectors produced by pass 6 Test12= 1.06D-14 1.96D-09 XBig12= 1.44D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 1.06D-14 1.96D-09 XBig12= 2.30D-15 6.43D-09. 3 vectors produced by pass 8 Test12= 1.06D-14 1.96D-09 XBig12= 4.66D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 131.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1567S 2023-04-20T14:39:15.000 -14.38574 -10.22724 -10.22722 -10.19747 -10.19432 -10.19372 -10.19296 -10.18912 -10.18364 -0.98373 -0.84508 -0.78719 -0.74118 -0.72282 -0.62839 -0.59821 -0.58663 -0.54329 -0.48712 -0.47579 -0.44171 -0.43481 -0.42656 -0.41671 -0.39713 -0.36271 -0.34215 -0.34174 -0.28696 -0.23202 -0.21466 -0.02492 0.00646 0.01020 0.01760 0.02425 0.03809 0.04025 0.04064 0.05168 0.05527 0.06879 0.07001 0.07843 0.08393 0.10006 0.10939 0.11410 0.12057 0.12946 0.13354 0.15157 0.15598 0.16182 0.16729 0.17298 0.18130 0.18268 0.18362 0.19389 0.19875 0.19942 0.20235 0.21800 0.22396 0.22935 0.23221 0.23405 0.24289 0.25407 0.25881 0.26971 0.27257 0.27610 0.29203 0.29764 0.30521 0.31305 0.32784 0.34664 0.36422 0.37684 0.39882 0.42776 0.44612 0.50810 0.57240 0.61192 0.66377 0.66862 0.69243 0.70754 0.71137 0.72108 0.72684 0.73284 0.74234 0.74613 0.76670 0.77981 0.78965 0.80715 0.83914 0.87972 0.88436 0.89651 0.91499 0.91960 0.93772 0.95626 0.96546 0.98894 1.01592 1.03073 1.04324 1.08810 1.10412 1.10635 1.15882 1.16509 1.19559 1.21650 1.22313 1.24153 1.28645 1.30204 1.32106 1.35595 1.35773 1.37758 1.38626 1.39863 1.41032 1.43021 1.43531 1.51935 1.57265 1.63384 1.77854 1.81182 1.83338 1.84887 1.87975 1.90094 1.90505 1.92686 1.93958 1.97042 2.00101 2.02809 2.04258 2.04355 2.06094 2.14083 2.15599 2.17737 2.18036 2.24297 2.26369 2.29145 2.36386 2.38257 2.39890 2.40265 2.42014 2.44090 2.46095 2.48751 2.48987 2.51089 2.54527 2.55525 2.56699 2.58225 2.61110 2.64474 2.69116 2.71529 2.74161 2.75225 2.77364 2.77400 2.84994 2.89753 2.98726 3.02643 3.09192 3.15272 3.22178 3.27386 3.27628 3.32317 3.38596 3.50179 3.56970 3.76371 3.86521 4.26178 4.29804 4.32975 4.35881 4.45000 4.49175 4.55104 4.74189 4.89936 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C H H H H H H N H 1.165851 -1.189898 0.107888 -0.393925 0.076055 -0.617257 0.150342 -0.150608 0.137540 0.133074 0.130458 0.136766 0.141928 0.325516 -0.309617 0.155888 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 15 C C C C C C C C N 1.165851 -1.189898 0.245428 -0.260851 0.206513 -0.480491 0.292270 0.005280 0.015899 0.00000 177.784 -14.648 142.931 0.000 -0.000 72.725 212.072 -17.601 185.513 -0.000 -0.000 83.683 -23.1931 -0.0004 -0.0003 0.0008 10.1400 15.9836 216.5661 246.0456 404.6666 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 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' 216.5490 246.0444 404.6661 406.0910 435.3055 550.0822 585.4092 615.2783 615.4933 727.2552 752.8857 772.5507 780.6276 861.1581 873.0325 883.9185 907.5749 943.3764 980.4577 1033.4371 1087.2205 1107.5251 1139.2139 1172.7006 1223.6624 1270.1646 1297.0806 1376.0212 1386.0893 1448.1868 1486.2862 1524.8819 1552.7347 1621.2079 1660.7659 3176.9473 3183.3174 3192.6132 3203.3418 3253.2941 3273.4548 3696.0818 3.9705 4.2864 3.7479 1.3492 2.5794 6.6470 3.3761 2.6482 6.5321 1.3335 1.3073 5.0600 2.9346 1.5019 1.3260 4.8992 4.1685 1.3626 1.2605 2.1795 1.5652 1.5149 1.4518 1.1105 2.2540 1.5630 2.7368 5.1344 1.7559 2.7440 2.7477 2.7457 3.9340 5.4492 6.2357 1.0854 1.0887 1.0940 1.0971 1.0906 1.1036 1.0809 0.1097 0.1529 0.3616 0.1311 0.2880 1.1850 0.6817 0.5907 1.4580 0.4156 0.4366 1.7793 1.0536 0.6562 0.5955 2.2553 2.0230 0.7145 0.7139 1.3714 1.0901 1.0948 1.1101 0.8998 1.9885 1.4857 2.7129 5.7279 1.9876 3.3906 3.5762 3.7616 5.5883 8.4384 10.1333 6.4547 6.4998 6.5698 6.6330 6.8006 6.9672 8.6996 19.4251 0.2113 9.2948 118.5050 0.5911 0.1551 0.9389 11.9779 2.4010 45.1487 157.5037 4.6260 21.9328 0.4883 1.4966 1.2153 11.9858 3.3880 0.0019 17.7871 15.9197 49.1321 0.0792 1.8756 5.4971 16.0841 35.1372 49.8165 21.8251 29.4450 45.3896 3.4499 18.7249 1.0170 5.0004 1.9123 5.4033 50.3313 31.1206 3.7167 3.1843 137.1318 0.00 0.00 0.24 0.00 0.00 0.25 0.00 0.00 0.09 0.00 -0.00 -0.19 -0.00 -0.00 -0.15 -0.00 0.00 0.14 0.00 -0.00 -0.06 -0.00 -0.00 -0.24 0.00 0.00 0.05 0.00 -0.00 -0.44 -0.00 -0.00 -0.36 -0.00 0.00 0.14 0.00 -0.00 -0.21 -0.00 0.00 -0.23 -0.00 0.00 0.05 -0.00 -0.00 -0.54 -0.00 -0.00 -0.12 -0.00 -0.00 0.02 -0.00 -0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 0.20 0.00 -0.00 0.13 -0.00 0.00 -0.27 -0.00 0.00 0.02 -0.00 0.00 -0.34 0.00 0.00 -0.27 0.00 -0.00 0.42 0.00 -0.00 0.27 -0.00 0.00 -0.44 0.00 -0.00 0.26 0.00 -0.00 0.29 0.00 0.00 0.10 0.12 0.19 -0.00 0.03 0.22 -0.00 0.10 0.02 -0.00 -0.03 -0.14 0.00 -0.06 -0.12 0.00 -0.07 0.07 -0.00 0.16 -0.08 0.00 -0.06 -0.15 -0.00 0.33 -0.06 -0.00 -0.01 -0.22 0.00 -0.12 -0.17 0.00 -0.30 0.15 -0.00 0.36 -0.24 0.00 -0.37 0.07 -0.00 -0.15 0.06 0.00 -0.13 -0.31 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.04 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