Gaussian 16 GINC-IRENE4258 PENASFRA h_indole_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 144.92469999999997 -1 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:25nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s14;/rC:2.2426,.4462,.2022;1.4328,1.4962,.0007;-.0403,-.267,.1842;-1.2106,-.9895,.2336;-2.4122,-.2916,.0683;-2.3634,1.0896,-.1458;-1.1656,1.7976,-.1922;.0265,1.1038,-.0226;-1.2146,-2.062,.3977;-3.2963,1.6272,-.2818;-1.1659,2.868,-.3608;1.3285,-.7697,.3113;1.7933,2.5089,-.1076;3.8014,.1815,.4097;1.6744,-1.8275,-.6822;1.5415,-1.4017,-1.6749;2.7149,-2.1031,-.5298;1.0137,-2.6808,-.5383;-3.7311,-1.0149,.1487;-3.6431,-2.0436,-.2072;-4.0907,-1.051,1.1817;-4.4937,-.5122,-.4491;4.2606,-.3909,-.5725;4.3642,1.2447,.5908;3.9199,-.5609,1.3861; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_indole_hydride.log nprocshared=128 mem=30GB chk=h_indole_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_indole_hydride 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 16 17 18 20 21 22 1.3412 1.5251 1.5947 1.4602 1.0804 1.3762 1.388 1.4637 1.3994 1.085 1.3985 1.5063 1.3922 1.0853 1.3896 1.0836 1.4919 1.2261 1.2165 1.2322 1.0883 1.0871 1.0888 1.0921 1.0944 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 105.8442 137.7048 116.3749 111.932 123.1881 124.8669 124.3882 127.721 107.8839 117.6526 121.8387 120.5084 118.73 120.4005 120.8576 122.5041 118.5865 118.9093 118.6921 120.4884 120.8192 108.0224 133.9445 118.0317 106.291 112.2525 113.7362 109.8373 109.0546 107.2846 110.7344 108.5068 111.3553 107.5583 107.9579 109.0843 110.1224 110.6775 111.3198 111.3719 110.7279 111.1822 107.6325 108.1558 107.61 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 25 23 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 0.6693 179.4147 -175.8555 2.8898 -1.4192 123.5186 175.9712 -59.091 -110.3631 11.1566 131.8841 73.3687 -165.1116 -44.384 0.3717 179.9207 -178.3486 1.2004 -0.2203 179.9809 -179.1479 1.0533 179.6051 -0.0271 -1.2863 179.0816 -179.2687 56.7103 1.6612 -122.3598 0.4272 -178.3281 -179.7712 1.4735 -0.4158 179.5094 178.3336 -1.7411 -31.5024 88.2253 -152.1999 149.769 -90.5033 29.0715 0.1661 179.9623 -179.7589 0.0372 -179.4564 0.0578 0.7482 -179.7376 -61.7085 57.0991 178.2005 59.0229 177.8306 -61.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00057 0.00357 0.00809 0.01169 0.01369 0.01521 0.01728 0.01944 0.02128 0.02211 0.02229 0.02292 0.02533 0.03542 0.04182 0.05802 0.06650 0.07142 0.07240 0.07350 0.07901 0.13145 0.15487 0.15557 0.15722 0.15919 0.15999 0.16045 0.16136 0.16272 0.16368 0.17059 0.17486 0.18807 0.20369 0.21865 0.22433 0.22542 0.23010 0.23174 0.23679 0.24104 0.24309 0.24800 0.25285 0.27583 0.32507 0.33803 0.34354 0.34686 0.34797 0.35013 0.35253 0.35470 0.35565 0.35667 0.35714 0.35987 0.37260 0.39012 0.39728 0.42249 0.43167 0.44192 0.45922 0.47258 0.48884 0.55409 -2.02853611e-09 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 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 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 2.60878 2.63783 3.04270 2.70578 2.04212 2.63704 2.67773 2.59141 2.62866 2.05342 2.66040 2.85262 2.62262 2.05450 2.64524 2.05288 2.72340 2.33550 2.31937 2.33436 2.07015 2.05609 2.07160 2.06532 2.06984 2.06898 1.86250 2.27841 2.14226 1.90288 2.16970 2.21058 2.13511 2.27179 1.87627 2.07458 2.10988 2.09872 2.08117 2.10861 2.09338 2.12734 2.07227 2.08357 2.08897 2.09374 2.10047 1.85192 2.37208 2.05918 1.93115 2.19205 2.15977 1.92887 1.90649 1.92357 1.91289 1.87912 1.91273 1.93156 1.89351 1.94092 1.90206 1.89488 1.90035 1.94086 1.94421 1.94479 1.87867 1.88069 1.87128 0.00665 -3.14062 -3.12857 0.00735 -0.00950 -3.12940 3.12633 0.00644 -2.09441 0.01146 2.11385 1.05444 -3.12287 -1.02049 -0.00164 3.13746 -3.13739 0.00171 0.00186 -3.13595 3.13841 0.00060 3.13342 -0.00621 -0.00414 3.13942 -3.12861 -0.00824 0.00851 3.12889 0.00346 -3.13043 3.14129 0.00740 -0.00446 3.13885 3.12950 -0.01038 -0.05932 2.03633 -2.15792 3.09003 -1.09751 0.99143 -0.00000 -3.13980 3.13987 0.00007 -3.13371 0.00517 0.00608 -3.13822 -2.20550 -0.11951 1.97001 0.96051 3.04650 -1.14717 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00008 -0.00002 -0.00002 -0.00008 -0.00008 -0.00002 -0.00005 0.00001 0.00004 0.00001 0.00007 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00004 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00006 -0.00001 -0.00002 -0.00007 -0.00007 0.00005 0.00002 0.00008 0.00011 0.00008 0.00013 0.00002 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 2.60878 2.63784 3.04269 2.70578 2.04212 2.63705 2.67771 2.59141 2.62864 2.05342 2.66043 2.85263 2.62260 2.05450 2.64525 2.05288 2.72340 2.33549 2.31938 2.33435 2.07015 2.05609 2.07159 2.06532 2.06985 2.06898 1.86250 2.27841 2.14226 1.90288 2.16971 2.21058 2.13512 2.27178 1.87628 2.07458 2.10986 2.09874 2.08117 2.10862 2.09337 2.12734 2.07226 2.08358 2.08897 2.09375 2.10046 1.85193 2.37208 2.05917 1.93115 2.19205 2.15977 1.92886 1.90650 1.92358 1.91288 1.87913 1.91272 1.93155 1.89351 1.94093 1.90206 1.89488 1.90035 1.94084 1.94421 1.94483 1.87866 1.88065 1.87130 0.00665 -3.14062 -3.12857 0.00735 -0.00950 -3.12940 3.12634 0.00644 -2.09439 0.01148 2.11386 1.05445 -3.12286 -1.02048 -0.00164 3.13748 -3.13739 0.00173 0.00190 -3.13593 3.13843 0.00059 3.13340 -0.00625 -0.00414 3.13940 -3.12859 -0.00821 0.00851 3.12889 0.00344 -3.13040 3.14130 0.00746 -0.00447 3.13883 3.12943 -0.01045 -0.05927 2.03635 -2.15784 3.09013 -1.09743 0.99156 0.00002 -3.13981 3.13989 0.00007 -3.13374 0.00517 0.00609 -3.13819 -2.20548 -0.11950 1.97004 0.96053 3.04651 -1.14714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000249 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.486498e-09 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 16 17 18 20 21 22 1.3805 1.3959 1.6101 1.4318 1.0806 1.3955 1.417 1.3713 1.391 1.0866 1.4078 1.5095 1.3878 1.0872 1.3998 1.0863 1.4412 1.2359 1.2274 1.2353 1.0955 1.088 1.0962 1.0929 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 106.7134 130.5432 122.7424 109.0271 124.3149 126.6571 122.3328 130.1642 107.5025 118.8646 120.887 120.248 119.2424 120.8143 119.9418 121.8878 118.7321 119.38 119.6889 119.9627 120.3483 106.1073 135.9104 117.9822 110.647 125.5951 123.7456 110.5159 109.234 110.2125 109.6003 107.6657 109.5916 110.6703 108.4903 111.2064 108.9802 108.5687 108.882 111.2028 111.3951 111.4284 107.6401 107.7555 107.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 25 23 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 0.3811 -179.9442 -179.2537 0.421 -0.5444 -179.3012 179.1257 0.3688 -120.0009 0.6569 121.1144 60.415 -178.9273 -58.4697 -0.0941 179.7632 -179.7592 0.0981 0.1064 -179.6765 179.8176 0.0346 179.5316 -0.356 -0.237 179.8754 -179.2563 -0.472 0.4878 179.2721 0.1982 -179.3605 179.9826 0.4238 -0.2555 179.8427 179.3071 -0.5947 -3.3988 116.6732 -123.6398 177.0456 -62.8825 56.8045 -0.0001 -179.8972 179.9011 0.004 -179.5484 0.2964 0.3483 -179.8069 -126.3659 -6.8474 112.8732 55.0332 174.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 25 25 25 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 0 144.92469999999997 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10477 0.88451 0.24697 0.20550 0.15261 0.77470 0.56194 0.48025 0.39260 0.49475 0.14475 0.09937 0.31424 0.19382 -0.04822 -0.04944 0.00567 0.00549 0.01279 0.01650 0.01470 0.03174 1.10427 0.88481 0.21842 0.23000 0.19878 0.73558 0.50847 0.50671 0.49143 0.47799 0.16209 0.23587 0.45156 -0.45149 0.14913 0.02855 0.05237 0.00412 0.00833 0.00557 0.01878 0.01764 1.10437 0.88472 0.21911 0.23726 0.18344 0.75548 0.49772 0.53809 0.46947 0.37629 -0.01294 0.15928 0.34698 0.19338 0.21667 0.15914 0.04870 0.00627 0.02217 0.01124 0.03098 0.02636 1.10435 0.88472 0.23482 0.22548 0.18225 0.74769 0.52841 0.50990 0.45821 0.44363 0.16405 0.26398 0.40530 0.11624 0.31127 0.13582 0.04286 0.00393 0.01302 0.00363 0.02127 0.01569 1.10441 0.88492 0.22397 0.23121 0.17676 0.75170 0.51795 0.52706 0.44883 0.40214 0.19898 0.19320 0.37377 -0.37690 0.05270 -0.41888 -0.02290 0.00424 0.01115 0.01147 0.02284 0.02304 1.10436 0.88477 0.22900 0.23058 0.18084 0.74737 0.51471 0.52009 0.45558 0.45959 0.23602 0.16967 0.40166 0.37022 0.09311 -0.08788 0.03798 0.00406 0.00562 0.00993 0.01820 0.01971 1.10440 0.88474 0.23665 0.22763 0.17312 0.75194 0.53374 0.51410 0.43913 0.43897 0.14641 0.23637 0.38093 0.13084 -0.02513 0.09513 0.04349 0.00372 0.01336 0.00365 0.02282 0.01632 1.10436 0.88475 0.23807 0.22784 0.17491 0.75512 0.53117 0.52515 0.45228 0.39580 0.16871 0.21316 0.37160 -0.29308 -0.07894 -0.10539 -0.04692 0.00469 0.01680 0.00867 0.02873 0.01843 0.27233 0.49436 0.07998 -0.01914 0.00430 0.01429 0.00684 0.27336 0.49889 0.06257 -0.02322 0.01150 0.00653 0.00672 0.27275 0.50127 0.05317 -0.03859 0.00433 0.01405 0.00634 1.09527 0.89601 0.24957 0.24680 0.30504 0.84159 0.57803 0.57451 0.67931 0.66924 0.33586 0.32204 0.57502 -0.30857 -0.15594 -0.12263 -0.06172 0.00265 0.00627 0.00530 0.01326 0.01148 0.27194 0.49787 0.07444 -0.04984 0.00584 0.01211 0.00803 1.13174 0.85534 0.16281 0.17287 0.16617 0.58710 0.36809 0.37217 0.37685 0.32660 0.13085 0.30300 0.22382 -0.12466 -0.01717 -0.03083 0.02362 0.01244 0.00888 0.01303 0.01846 0.00985 1.10432 0.88495 0.23029 0.18732 0.22178 0.73623 0.54041 0.46617 0.52734 0.46959 0.35442 0.16584 0.32307 0.15670 0.00238 -0.01530 0.02394 0.01024 0.00538 0.02137 0.01741 0.00909 0.27286 0.48695 0.07184 -0.00626 0.00633 0.00472 0.01035 0.27067 0.45871 0.04125 0.08971 0.01480 0.00334 0.00522 0.27264 0.48760 0.05253 -0.01580 0.00550 0.00567 0.01008 1.10426 0.88501 0.21228 0.21577 0.21646 0.73299 0.51489 0.51226 0.51476 0.48135 0.25950 0.31735 0.34421 0.11890 0.01653 0.02128 0.00209 0.00758 0.01545 0.00344 0.01162 0.00754 0.27207 0.48649 0.06510 -0.00762 0.00471 0.01250 0.00542 0.27074 0.48662 0.05071 0.00089 0.00698 0.00500 0.01055 0.27098 0.48605 0.05625 0.00387 0.00745 0.00575 0.00934 0.25695 0.53849 0.32444 0.06748 0.00275 0.00335 0.00588 0.25885 0.54765 0.32027 -0.02085 0.00312 0.00629 0.00289 0.25718 0.53784 0.32399 0.07725 0.00262 0.00417 0.00515 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 C C C C C C C C H H H N H B C H H H C H H H H H H -0.040023 -0.039000 -0.474178 -0.816527 0.658345 -0.605185 -0.372328 0.404108 0.147044 0.163650 0.186674 0.241616 0.179611 -0.091012 -0.442943 0.153196 0.116301 0.181771 -0.515539 0.161335 0.168513 0.160316 -0.199327 -0.118225 -0.208194 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 39 40 41 42 43 44 45 46 47 48 O O O O O V V V V V -0.300230 -0.284555 -0.278686 -0.227204 -0.197827 0.072457 0.083255 0.088818 0.098930 0.102565 1.027670 0.855192 0.753025 1.353601 1.192768 0.118473 0.105302 0.116762 0.491622 0.111895 4.663998623620D+02 -12.3835 -3.3368 -0.4159 12.8319 -136.9308 -76.6321 -84.2732 -5.5983 -1.1462 0.8855 -37.6521 22.6466 15.0055 -5.5983 -1.1462 0.8855 -274.5682 -19.1542 0.6160 -17.2806 -24.0526 -3.4905 -18.3934 -9.4348 0.7164 0.1715 -3749.4971 -775.4306 -145.9195 -106.2071 -28.4391 -35.0886 -27.6295 -12.3353 -39.0499 -618.4759 -528.2969 -169.0471 -9.9963 -6.2205 -4.6851 0 -468.5516673 6.027E-9 1.058E-5 -27.9933947,16.8371679,11.1562268,-4.162162,-0.8522045,0.6583657 C01 [X(C10H13B1N1)] -4.9578849 -1.2604437 -0.1884486 0.000001973 -0.000002855 0.000008852 0.000002701 0.000001350 0.000017779 0.000003812 0.000014346 -0.000001825 -0.000013696 0.000003668 -0.000005481 0.000008577 -0.000016356 -0.000009611 0.000006616 0.000016556 0.000010795 -0.000011972 -0.000002213 0.000019017 0.000006287 -0.000015306 0.000012672 0.000002138 0.000003079 -0.000020364 0.000001261 -0.000000111 0.000010367 0.000002560 -0.000002114 0.000026287 -0.000002285 -0.000002806 -0.000004172 0.000000392 -0.000004219 0.000028316 -0.000002398 -0.000004799 0.000008167 0.000000284 -0.000000286 -0.000012967 0.000000272 0.000011081 -0.000019644 0.000000093 0.000001510 -0.000014747 -0.000002998 -0.000007653 -0.000021800 -0.000002800 0.000011392 -0.000012415 -0.000001470 0.000004581 -0.000026215 -0.000001306 -0.000006738 -0.000010412 0.000000464 0.000004973 -0.000013936 0.000000646 0.000007215 0.000006151 0.000002303 -0.000003461 0.000021857 -0.000001453 -0.000010833 0.000003329 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:25nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s14;/rC:2.1794,.43,.0442;1.4023,1.5652,.1591;-.0008,-.2156,-.0501;-1.1911,-.9393,-.1314;-2.3997,-.2543,-.0603;-2.389,1.1457,.0871;-1.2051,1.8653,.169;.0208,1.1927,.1047;-1.1803,-2.02,-.2449;-3.3384,1.673,.1392;-1.2334,2.9451,.2842;1.3006,-.6461,-.0901;1.797,2.5644,.2763;3.7795,.2513,.0573;1.6825,-2.0293,-.2245;1.2199,-2.4736,-1.1126;2.7646,-2.0801,-.3262;1.381,-2.6111,.6543;-3.7134,-.9947,-.1292;-3.5566,-2.0634,-.2956;-4.2839,-.8835,.7992;-4.3422,-.6188,-.9429;4.1677,-.253,-1.0022;4.3077,1.3488,.2086;4.1175,-.5013,.9766; Gaussian 16 GINC-IRENE4258 PENASFRA h_indole_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:25nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s14;/rC:2.1794,.43,.0442;1.4023,1.5652,.1591;-.0008,-.2156,-.0501;-1.1911,-.9393,-.1314;-2.3997,-.2543,-.0603;-2.389,1.1457,.0871;-1.2051,1.8653,.169;.0208,1.1927,.1047;-1.1803,-2.02,-.2449;-3.3384,1.673,.1392;-1.2334,2.9451,.2842;1.3006,-.6461,-.0901;1.797,2.5644,.2763;3.7795,.2513,.0573;1.6825,-2.0293,-.2245;1.2199,-2.4736,-1.1126;2.7646,-2.0801,-.3262;1.381,-2.6111,.6543;-3.7134,-.9947,-.1292;-3.5566,-2.0634,-.2956;-4.2839,-.8835,.7992;-4.3422,-.6188,-.9429;4.1677,-.253,-1.0022;4.3077,1.3488,.2086;4.1175,-.5013,.9766; h_indole_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 16 17 18 20 21 22 1.3805 1.3959 1.6101 1.4318 1.0806 1.3955 1.417 1.3713 1.391 1.0866 1.4078 1.5095 1.3878 1.0872 1.3998 1.0863 1.4412 1.2359 1.2274 1.2353 1.0955 1.088 1.0962 1.0929 1.0953 1.0949 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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 106.7134 130.5432 122.7424 109.0271 124.3149 126.6571 122.3328 130.1642 107.5025 118.8646 120.887 120.248 119.2424 120.8143 119.9418 121.8878 118.7321 119.38 119.6889 119.9627 120.3483 106.1073 135.9104 117.9822 110.647 125.5951 123.7456 110.5159 109.234 110.2125 109.6003 107.6657 109.5916 110.6703 108.4903 111.2064 108.9802 108.5687 108.882 111.2028 111.3951 111.4284 107.6401 107.7555 107.2164 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 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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 25 23 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 0.3811 -179.9442 -179.2537 0.421 -0.5444 -179.3012 179.1257 0.3688 -120.0009 0.6569 121.1144 60.415 -178.9273 -58.4697 -0.0941 179.7632 -179.7592 0.0981 0.1064 -179.6765 179.8176 0.0346 179.5316 -0.356 -0.237 179.8754 -179.2563 -0.472 0.4878 179.2721 0.1982 -179.3605 179.9826 0.4238 -0.2555 179.8427 179.3071 -0.5947 -3.3988 116.6732 -123.6398 177.0456 -62.8825 56.8045 -0.0001 -179.8972 179.9011 0.004 -179.5484 0.2964 0.3483 -179.8069 -126.3659 -6.8474 112.8732 55.0332 174.5517 -65.7277 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 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. 0.00021 0.00086 0.00342 0.00815 0.00991 0.01067 0.01361 0.01521 0.01700 0.01810 0.01909 0.02043 0.02619 0.03122 0.03418 0.04048 0.04725 0.04823 0.05727 0.05896 0.06112 0.06239 0.09788 0.10276 0.10934 0.11386 0.11523 0.11972 0.12124 0.12288 0.13195 0.14226 0.14416 0.14647 0.17291 0.17667 0.17826 0.18573 0.18722 0.19122 0.19346 0.19846 0.20164 0.20390 0.21136 0.23979 0.24463 0.29082 0.31619 0.32584 0.32869 0.33108 0.33655 0.33705 0.34324 0.35099 0.35407 0.35608 0.35747 0.36609 0.37124 0.38708 0.40256 0.40981 0.41982 0.44118 0.47105 0.49506 0.51379 Angle between quadratic step and forces= 66.51 degrees. 1 2 0.00005729 0.00000000 0.00000000 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 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 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 2.60878 2.63783 3.04270 2.70578 2.04212 2.63704 2.67773 2.59141 2.62866 2.05342 2.66040 2.85262 2.62262 2.05450 2.64524 2.05288 2.72340 2.33550 2.31937 2.33436 2.07015 2.05609 2.07160 2.06532 2.06984 2.06898 1.86250 2.27841 2.14226 1.90288 2.16970 2.21058 2.13511 2.27179 1.87627 2.07458 2.10988 2.09872 2.08117 2.10861 2.09338 2.12734 2.07227 2.08357 2.08897 2.09374 2.10047 1.85192 2.37208 2.05918 1.93115 2.19205 2.15977 1.92887 1.90649 1.92357 1.91289 1.87912 1.91273 1.93156 1.89351 1.94092 1.90206 1.89488 1.90035 1.94086 1.94421 1.94479 1.87867 1.88069 1.87128 0.00665 -3.14062 -3.12857 0.00735 -0.00950 -3.12940 3.12633 0.00644 -2.09441 0.01146 2.11385 1.05444 -3.12287 -1.02049 -0.00164 3.13746 -3.13739 0.00171 0.00186 -3.13595 3.13841 0.00060 3.13342 -0.00621 -0.00414 3.13942 -3.12861 -0.00824 0.00851 3.12889 0.00346 -3.13043 3.14129 0.00740 -0.00446 3.13885 3.12950 -0.01038 -0.05932 2.03633 -2.15792 3.09003 -1.09751 0.99143 -0.00000 -3.13980 3.13987 0.00007 -3.13371 0.00517 0.00608 -3.13822 -2.20550 -0.11951 1.97001 0.96051 3.04650 -1.14717 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 -0.00001 0.00000 -0.00000 0.00002 -0.00004 0.00000 -0.00003 -0.00000 0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00005 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00006 -0.00000 0.00003 -0.00002 0.00003 0.00001 0.00006 -0.00001 -0.00002 -0.00006 -0.00008 0.00008 0.00005 0.00013 0.00014 0.00011 0.00019 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00006 0.00005 0.00007 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00004 0.00000 -0.00003 -0.00000 0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00005 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00006 -0.00000 0.00003 -0.00002 0.00003 0.00001 0.00006 -0.00001 -0.00002 -0.00006 -0.00008 0.00008 0.00005 0.00013 0.00014 0.00011 0.00019 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00006 0.00005 0.00007 0.00002 0.00001 0.00003 2.60878 2.63784 3.04269 2.70578 2.04212 2.63706 2.67769 2.59142 2.62863 2.05342 2.66044 2.85263 2.62260 2.05450 2.64526 2.05288 2.72340 2.33549 2.31938 2.33435 2.07015 2.05609 2.07159 2.06533 2.06984 2.06898 1.86250 2.27841 2.14226 1.90287 2.16971 2.21058 2.13512 2.27178 1.87628 2.07458 2.10984 2.09875 2.08116 2.10862 2.09338 2.12734 2.07226 2.08358 2.08897 2.09376 2.10046 1.85193 2.37208 2.05917 1.93115 2.19205 2.15978 1.92886 1.90651 1.92357 1.91289 1.87913 1.91272 1.93155 1.89351 1.94093 1.90206 1.89488 1.90036 1.94084 1.94421 1.94484 1.87867 1.88063 1.87132 0.00665 -3.14062 -3.12857 0.00734 -0.00950 -3.12943 3.12634 0.00641 -2.09440 0.01148 2.11385 1.05444 -3.12286 -1.02049 -0.00165 3.13748 -3.13739 0.00174 0.00191 -3.13593 3.13843 0.00059 3.13340 -0.00625 -0.00413 3.13940 -3.12859 -0.00818 0.00851 3.12892 0.00344 -3.13040 3.14130 0.00746 -0.00447 3.13882 3.12944 -0.01046 -0.05924 2.03639 -2.15779 3.09016 -1.09740 0.99161 0.00002 -3.13981 3.13990 0.00007 -3.13373 0.00518 0.00608 -3.13819 -2.20544 -0.11946 1.97008 0.96053 3.04651 -1.14714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000328 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.967133e-09 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 16 17 18 20 21 22 1.3805 1.3959 1.6101 1.4318 1.0806 1.3955 1.417 1.3713 1.391 1.0866 1.4078 1.5095 1.3878 1.0872 1.3998 1.0863 1.4412 1.2359 1.2274 1.2353 1.0955 1.088 1.0962 1.0929 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 106.7134 130.5432 122.7424 109.0271 124.3149 126.6571 122.3328 130.1642 107.5025 118.8646 120.887 120.248 119.2424 120.8143 119.9418 121.8878 118.7321 119.38 119.6889 119.9627 120.3483 106.1073 135.9104 117.9822 110.647 125.5951 123.7456 110.5159 109.234 110.2125 109.6003 107.6657 109.5916 110.6703 108.4903 111.2064 108.9802 108.5687 108.882 111.2028 111.3951 111.4284 107.6401 107.7555 107.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 25 23 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 0.3811 -179.9442 -179.2537 0.421 -0.5444 -179.3012 179.1257 0.3688 -120.0009 0.6569 121.1144 60.415 -178.9273 -58.4697 -0.0941 179.7632 -179.7592 0.0981 0.1064 -179.6765 179.8176 0.0346 179.5316 -0.356 -0.237 179.8754 -179.2563 -0.472 0.4878 179.2721 0.1982 -179.3605 179.9826 0.4238 -0.2555 179.8427 179.3071 -0.5947 -3.3988 116.6732 -123.6398 177.0456 -62.8825 56.8045 -0.0001 -179.8972 179.9011 0.004 -179.5484 0.2964 0.3483 -179.8069 -126.3659 -6.8474 112.8732 55.0332 174.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.380505 0.000000 2.275724 2.276798 0.000000 3.642311 3.617058 1.395460 0.000000 4.631125 4.220661 2.399249 1.391030 0.000000 4.624339 3.815128 2.752416 2.414587 1.407823 0.000000 3.678388 2.624641 2.414255 2.820707 2.443825 1.387831 0.000000 2.290149 1.431835 1.416995 2.463801 2.824907 2.410373 1.399798 0.000000 4.168162 4.436963 2.164458 1.086624 2.153732 3.404836 3.907320 3.447658 0.000000 5.656829 4.741919 3.839564 3.392388 2.153023 1.087197 2.142091 3.393529 4.294527 0.000000 4.246230 2.977680 3.409021 3.906872 3.422774 2.147594 1.086338 2.162453 4.993494 2.463775 0.000000 1.395881 2.227698 1.371318 2.509245 3.721092 4.105537 3.557109 2.248819 2.840094 5.191432 4.411169 0.000000 2.180735 1.080645 3.326680 4.622872 5.066578 4.423885 3.084272 2.250666 5.491078 5.213905 3.054183 3.269268 0.000000 1.610127 2.718091 3.810539 5.114738 6.200981 6.233121 5.240623 3.875086 5.463489 7.258943 5.695394 2.640496 3.054324 0.000000 2.523342 3.625759 2.480553 3.074782 4.454401 5.172518 4.864232 3.640161 2.862873 6.248856 5.788420 1.441162 4.622288 3.110935 0.000000 3.269540 4.238229 2.778009 3.021502 4.374217 5.250029 5.133126 4.044927 2.592192 6.287992 6.109996 2.095612 5.257681 3.917313 1.095476 0.000000 2.603961 3.921752 3.346618 4.121515 5.483976 6.093979 5.618732 4.292494 3.946158 7.179737 6.450557 2.062851 4.782358 2.571542 1.088035 1.777416 0.000000 3.202831 4.205664 2.853753 3.166724 4.512091 5.352466 5.192479 4.076933 2.778178 6.394667 6.151753 2.102773 5.205932 3.781894 1.096241 1.779509 1.776952 0.000000 6.065062 5.727705 3.794310 2.522890 1.509543 2.526285 3.815727 4.334047 2.735195 2.707264 4.673695 5.026247 6.572321 7.598104 5.495017 5.243231 6.571243 5.401848 0.000000 6.263715 6.161509 4.014763 2.624093 2.160225 3.436309 4.602155 4.853920 2.377228 3.767964 5.551469 5.063890 7.099567 7.700700 5.239668 4.863141 6.321246 5.057893 1.092922 0.000000 6.638468 6.224037 4.417268 3.230214 2.164429 2.866269 4.175139 4.829452 3.466092 2.804558 4.922329 5.659803 7.009852 8.176593 6.161026 6.039401 7.237334 5.924239 1.095312 1.766271 0.000000 6.678721 6.243652 4.450548 3.269608 2.164496 2.826507 4.153072 4.838892 3.528181 2.725964 4.885869 5.706912 7.021956 8.229172 6.229138 5.865623 7.281597 6.267006 1.094857 1.767203 1.763040 0.000000 2.348351 3.507415 4.275951 5.472268 6.634549 6.792130 5.892859 4.528979 5.682965 7.832797 6.407367 3.034231 3.897770 1.235891 3.152106 3.692216 2.400808 4.008715 7.963870 7.964949 8.664342 8.517891 0.000000 2.323993 2.913905 4.591027 5.965613 6.901575 6.700924 5.537132 4.290992 6.455431 7.653272 5.766971 3.621032 2.790374 1.227357 4.300089 5.088322 3.798030 4.944209 8.363284 8.587472 8.896498 8.945282 2.012841 0.000000 2.343680 3.508726 4.253884 5.440640 6.603737 6.770395 5.880722 4.518001 5.644851 7.811415 6.402272 3.015543 3.908173 1.235288 3.115499 4.080501 2.453643 3.470317 7.923920 7.934066 8.411880 8.675456 1.994980 2.012239 0.000000 2.1025664 0.6561964 0.5052996 1 -468.551667343 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.70D-14 1.28D-09 XBig12= 1.13D+02 4.15D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.70D-14 1.28D-09 XBig12= 1.09D+01 4.64D-01. 75 vectors produced by pass 2 Test12= 1.70D-14 1.28D-09 XBig12= 2.61D-01 6.52D-02. 75 vectors produced by pass 3 Test12= 1.70D-14 1.28D-09 XBig12= 3.16D-03 6.92D-03. 75 vectors produced by pass 4 Test12= 1.70D-14 1.28D-09 XBig12= 3.21D-05 6.13D-04. 75 vectors produced by pass 5 Test12= 1.70D-14 1.28D-09 XBig12= 2.08D-07 4.55D-05. 75 vectors produced by pass 6 Test12= 1.70D-14 1.28D-09 XBig12= 1.37D-09 3.82D-06. 34 vectors produced by pass 7 Test12= 1.70D-14 1.28D-09 XBig12= 7.90D-12 2.97D-07. 3 vectors produced by pass 8 Test12= 1.70D-14 1.28D-09 XBig12= 4.68D-14 2.38D-08. 2 vectors produced by pass 9 Test12= 1.70D-14 1.28D-09 XBig12= 2.70D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 564 with 78 vectors. Isotropic polarizability for W= 0.000000 183.37 Bohr**3. 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0.88474 0.23665 0.22763 0.17312 0.75194 0.53374 0.51410 0.43913 0.43897 0.14641 0.23637 0.38093 0.13084 -0.02513 0.09513 0.04349 0.00372 0.01336 0.00365 0.02282 0.01632 1.10436 0.88475 0.23807 0.22784 0.17491 0.75512 0.53117 0.52515 0.45228 0.39580 0.16871 0.21316 0.37160 -0.29308 -0.07894 -0.10539 -0.04692 0.00469 0.01680 0.00867 0.02873 0.01843 0.27233 0.49436 0.07998 -0.01914 0.00430 0.01429 0.00684 0.27336 0.49889 0.06257 -0.02322 0.01150 0.00653 0.00672 0.27275 0.50127 0.05317 -0.03859 0.00433 0.01405 0.00634 1.09527 0.89601 0.24957 0.24680 0.30504 0.84159 0.57803 0.57451 0.67931 0.66924 0.33586 0.32204 0.57502 -0.30857 -0.15594 -0.12263 -0.06172 0.00265 0.00627 0.00530 0.01326 0.01148 0.27194 0.49787 0.07444 -0.04984 0.00584 0.01211 0.00803 1.13174 0.85534 0.16281 0.17287 0.16617 0.58710 0.36809 0.37217 0.37685 0.32660 0.13085 0.30300 0.22382 -0.12466 -0.01717 -0.03083 0.02362 0.01244 0.00888 0.01303 0.01846 0.00985 1.10432 0.88495 0.23029 0.18732 0.22178 0.73623 0.54041 0.46617 0.52734 0.46959 0.35442 0.16584 0.32307 0.15670 0.00238 -0.01530 0.02394 0.01024 0.00538 0.02137 0.01741 0.00909 0.27286 0.48695 0.07184 -0.00626 0.00633 0.00472 0.01035 0.27067 0.45871 0.04125 0.08971 0.01480 0.00334 0.00522 0.27264 0.48760 0.05253 -0.01580 0.00550 0.00567 0.01008 1.10426 0.88501 0.21228 0.21577 0.21646 0.73299 0.51489 0.51226 0.51476 0.48135 0.25950 0.31735 0.34421 0.11890 0.01653 0.02128 0.00209 0.00758 0.01545 0.00344 0.01162 0.00754 0.27207 0.48649 0.06510 -0.00762 0.00471 0.01250 0.00542 0.27074 0.48662 0.05071 0.00089 0.00698 0.00500 0.01055 0.27098 0.48605 0.05625 0.00387 0.00745 0.00575 0.00934 0.25695 0.53849 0.32444 0.06748 0.00275 0.00335 0.00588 0.25885 0.54765 0.32027 -0.02085 0.00312 0.00629 0.00289 0.25718 0.53784 0.32399 0.07725 0.00262 0.00417 0.00515 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 C C C C C C C C H H H N H B C H H H C H H H H H H -0.040023 -0.039000 -0.474178 -0.816526 0.658345 -0.605185 -0.372328 0.404108 0.147044 0.163650 0.186674 0.241616 0.179611 -0.091012 -0.442943 0.153196 0.116301 0.181771 -0.515539 0.161335 0.168513 0.160316 -0.199327 -0.118225 -0.208194 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 C C C C C C C C N B C C -0.040023 0.140611 -0.474178 -0.669482 0.658345 -0.441535 -0.185654 0.404108 0.241616 -0.616758 0.008325 -0.025374 -1.00000 255.161 -3.225 180.988 0.636 6.832 113.956 207.553 -4.261 175.413 0.056 6.200 115.852 -11.0131 -0.0007 -0.0005 -0.0004 7.9192 23.7627 52.0306 94.6609 103.4907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7456 93.7578 103.0217 145.4996 190.8786 213.0915 254.4869 290.7706 306.3650 345.4933 353.6070 440.7557 456.0023 517.5748 565.1393 611.2271 618.2581 621.1911 716.9080 717.8048 773.9080 814.0515 818.7338 847.4691 870.1139 871.3746 908.5119 955.8657 965.7185 1020.0973 1060.5665 1093.0177 1119.7779 1152.2366 1155.7974 1165.8697 1170.0601 1188.3722 1194.8088 1229.7962 1262.2980 1324.4699 1347.9424 1380.1538 1412.1947 1425.0057 1455.2791 1483.3256 1490.5490 1497.0386 1509.1129 1525.3429 1533.2459 1541.2221 1632.6448 1677.9927 2286.0370 2306.1323 2360.4396 3017.9692 3028.0760 3071.7696 3085.7919 3113.9358 3153.6505 3170.6126 3171.2480 3177.3069 3239.5886 1.0502 2.7541 1.3625 1.8403 2.9506 2.9473 1.1636 3.1499 2.4446 3.7968 2.8559 4.6096 2.7158 3.2283 4.1736 4.0065 2.7319 3.7831 1.9646 1.9444 3.1411 4.0083 1.5740 3.3185 1.4919 1.5950 1.7561 1.3346 2.4853 1.5447 1.4888 1.6989 2.1241 1.3111 1.3048 1.3875 1.2237 1.1399 1.2538 2.3960 2.2044 2.2924 3.5638 3.8395 1.3026 6.5455 1.2627 1.0451 1.2132 1.0456 1.1580 4.3192 3.5409 3.2744 6.7286 6.8211 1.0873 1.0671 1.0886 1.0392 1.0369 1.1036 1.1009 1.1009 1.0865 1.0942 1.0931 1.0945 1.0947 0.0017 0.0143 0.0085 0.0230 0.0633 0.0789 0.0444 0.1569 0.1352 0.2670 0.2104 0.5276 0.3327 0.5095 0.7854 0.8819 0.6153 0.8601 0.5949 0.5903 1.1084 1.5650 0.6216 1.4042 0.6655 0.7136 0.8540 0.7185 1.3656 0.9470 0.9867 1.1958 1.5692 1.0256 1.0270 1.1112 0.9871 0.9485 1.0545 2.1350 2.0695 2.3693 3.8151 4.3090 1.5305 7.8311 1.5756 1.3548 1.5881 1.3807 1.5539 5.9208 4.9044 4.5827 10.5672 11.3159 3.3477 3.3438 3.5736 5.5767 5.6017 6.1353 6.1764 6.2894 6.3668 6.4810 6.4771 6.5100 6.7692 0.0558 7.3032 0.1144 0.4565 9.1247 2.7408 2.6219 0.2824 19.5800 0.4534 3.9722 12.4389 10.1717 9.8416 11.1203 15.3893 9.0373 4.1171 19.5417 18.3978 0.7099 2.9043 59.6097 2.5951 16.7461 23.8111 6.6207 1.1148 5.2024 24.1502 3.4080 25.1649 9.2603 0.7320 5.5331 126.4912 12.5943 41.1433 5.6830 9.3554 24.5956 49.0077 67.0413 3.9625 1.9629 57.8401 5.7546 7.8987 15.1994 10.6526 6.8159 186.6567 31.1428 51.2607 2.2287 6.3213 462.3267 466.5697 456.1672 108.7508 98.3034 48.9035 32.0500 31.7745 24.8660 17.6831 22.5390 41.5846 20.3469 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 0.01 -0.07 0.51 -0.29 0.47 -0.27 0.26 -0.35 -0.41 -0.01 0.00 -0.02 -0.00 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.02 -0.10 0.01 0.01 -0.04 0.00 -0.01 0.03 -0.00 -0.00 -0.02 -0.00 0.01 -0.08 0.00 0.01 -0.09 0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 0.02 -0.07 -0.00 -0.00 0.06 -0.01 -0.05 0.25 -0.00 0.02 -0.14 0.06 0.09 -0.21 0.00 0.01 -0.06 -0.08 -0.04 -0.21 0.01 -0.03 0.20 0.01 -0.06 0.41 0.04 0.15 0.20 -0.03 -0.19 0.15 0.15 0.04 0.27 0.01 -0.08 0.44 -0.21 -0.16 0.23 -0.00 0.01 -0.02 -0.00 0.00 0.01 0.00 0.01 -0.06 -0.00 0.01 -0.06 -0.00 0.00 -0.01 -0.00 -0.00 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