Gaussian 16 GINC-IRENE5708 PENASFRA h_indole ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-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 0 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/rA:24nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1965;-5.3252,2.4969,.088;-5.135,.0389,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3885;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5676,-.9363;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;.9497,-2.4467,.1326;-.6787,-3.5592,-.2641; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_indole.log nprocshared=128 mem=30GB chk=h_indole.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 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 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 16 17 18 20 21 22 1.3835 1.3995 1.5505 1.4207 1.0795 1.4044 1.4117 1.3669 1.3816 1.0847 1.4178 1.5067 1.3759 1.0856 1.4056 1.0848 1.4477 1.18 1.18 1.0939 1.0875 1.0908 1.094 1.0917 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 23 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 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 24 16 17 18 17 18 18 20 21 22 21 22 22 107.2914 124.3944 127.8987 108.6222 125.0203 126.3449 121.6337 130.0014 108.3645 118.5279 121.3417 120.1252 119.9353 120.8964 119.1678 121.7824 118.5445 119.6731 119.0248 120.5969 120.3782 106.2684 134.6341 119.0955 109.4461 127.0481 123.4446 123.8898 119.1418 116.945 111.7015 109.9997 109.3651 109.0598 108.7689 107.8579 110.9293 111.4891 110.8921 108.0392 107.2897 108.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 2 2 14 14 2 2 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 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 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 23 24 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 -0.8757 -179.6502 172.2247 -6.5499 0.607 -176.6032 -172.1763 10.6135 -161.0992 17.0871 10.5429 -171.2709 0.8144 -179.7219 179.5685 -0.9679 0.1557 179.3261 179.9271 -0.9025 179.379 -0.1842 -0.4366 -179.9997 -179.8911 -2.5595 -0.0962 177.2354 -0.0904 179.6812 -179.2712 0.5005 0.0588 179.9463 -179.7168 0.1707 -120.2656 0.1904 120.6188 59.5078 179.9638 -59.6078 -0.0861 179.9974 -179.9724 0.1111 -179.2649 0.1458 0.6517 -179.9375 -92.7335 28.5231 146.8062 90.4195 -148.3239 -30.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00436 0.00528 0.00786 0.01112 0.01535 0.01903 0.01963 0.01990 0.02063 0.02116 0.02193 0.02206 0.02253 0.03114 0.03802 0.05121 0.07106 0.07239 0.07538 0.07647 0.14240 0.15676 0.15967 0.15994 0.16000 0.16000 0.16001 0.16016 0.16043 0.16070 0.16129 0.16368 0.22133 0.23095 0.23246 0.23563 0.24291 0.24980 0.25155 0.25701 0.26196 0.26809 0.27951 0.31686 0.34355 0.34355 0.34382 0.34614 0.34716 0.35329 0.35336 0.35416 0.35484 0.36083 0.38532 0.38877 0.40321 0.42089 0.42194 0.43573 0.44947 0.47587 0.47775 0.48818 0.52184 -2.22489449e-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 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 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 2.62603 2.64588 2.86408 2.67504 2.04127 2.65619 2.67372 2.57032 2.60676 2.04986 2.68613 2.84559 2.59518 2.05109 2.66166 2.04959 2.73426 2.25960 2.25795 2.06608 2.05432 2.06599 2.06715 2.06260 2.06726 1.87392 2.18887 2.22040 1.89232 2.16987 2.22100 2.12633 2.26001 1.89684 2.06543 2.11287 2.10489 2.09475 2.11162 2.07682 2.12812 2.06647 2.08859 2.07576 2.10628 2.10114 1.85452 2.35269 2.07598 1.90717 2.21660 2.15941 2.14871 2.05377 2.08071 1.92920 1.90690 1.92894 1.89812 1.90204 1.89812 1.93431 1.94636 1.93404 1.88715 1.87247 1.88697 -0.00013 3.14133 3.14142 -0.00030 0.00011 3.14044 -3.14145 -0.00111 3.14156 -0.00006 -0.00008 3.14149 0.00011 -3.14098 -3.14135 0.00075 0.00023 -3.14156 -3.14100 0.00039 -3.14135 -0.00016 -0.00005 3.14114 3.14123 0.00085 -0.00004 -3.14042 -0.00009 -3.14121 -3.14148 0.00058 -0.00013 3.14139 3.14100 -0.00067 -2.11112 -0.00771 2.09528 1.03094 3.13435 -1.04585 0.00020 -3.14144 -3.14131 0.00023 3.14098 -0.00005 -0.00056 3.14158 -2.08516 0.00293 2.09086 1.05500 -3.14010 -1.05216 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 -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 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00000 0.00004 -0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00016 -0.00015 0.00006 0.00001 -0.00007 0.00006 0.00000 -0.00007 0.00005 -0.00004 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00021 0.00027 0.00005 -0.00004 -0.00019 -0.00028 -0.00028 -0.00027 -0.00000 0.00001 -0.00002 -0.00002 -0.00007 -0.00007 -0.00008 -0.00012 -0.00003 -0.00007 0.00009 0.00009 0.00005 0.00005 -0.00011 -0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00006 0.00003 0.00003 0.00001 0.00006 0.00004 0.00028 0.00026 0.00027 0.00025 0.00023 0.00024 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00095 0.00105 0.00100 0.00084 0.00095 0.00090 -0.00001 -0.00005 0.00004 0.00002 -0.00000 0.00000 0.00002 0.00007 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00014 0.00012 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00015 -0.00018 -0.00003 0.00002 0.00016 0.00020 0.00001 0.00004 -0.00020 -0.00017 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00007 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00006 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00036 0.00035 0.00037 0.00035 0.00034 0.00035 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00009 -0.00009 0.00001 -0.00004 -0.00004 -0.00002 -0.00005 0.00003 0.00005 -0.00000 -0.00002 -0.00002 0.00006 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00005 -0.00008 0.00003 0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00006 0.00009 0.00002 -0.00003 -0.00003 -0.00008 -0.00027 -0.00023 -0.00021 -0.00017 -0.00004 -0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 0.00005 0.00005 0.00005 0.00006 -0.00004 0.00001 -0.00005 -0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00004 0.00002 0.00008 0.00006 0.00064 0.00062 0.00063 0.00060 0.00057 0.00059 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00091 0.00096 0.00091 0.00085 0.00090 0.00086 2.62601 2.64583 2.86411 2.67509 2.04126 2.65618 2.67370 2.57038 2.60678 2.04986 2.68611 2.84559 2.59520 2.05109 2.66164 2.04959 2.73425 2.25962 2.25796 2.06609 2.05433 2.06599 2.06716 2.06260 2.06726 1.87394 2.18885 2.22039 1.89231 2.16990 2.22097 2.12636 2.25999 1.89683 2.06541 2.11287 2.10491 2.09475 2.11161 2.07683 2.12813 2.06648 2.08858 2.07576 2.10627 2.10116 1.85451 2.35271 2.07597 1.90718 2.21663 2.15938 2.14875 2.05382 2.08062 1.92923 1.90693 1.92888 1.89813 1.90205 1.89809 1.93429 1.94636 1.93405 1.88714 1.87247 1.88697 -0.00012 3.14137 3.14148 -0.00021 0.00013 3.14041 -3.14148 -0.00119 3.14129 -0.00029 -0.00029 3.14132 0.00007 -3.14102 -3.14141 0.00068 0.00018 3.14158 -3.14106 0.00034 -3.14130 -0.00011 0.00001 3.14119 3.14119 0.00086 -0.00008 -3.14042 -0.00008 -3.14124 -3.14148 0.00055 -0.00009 3.14141 3.14108 -0.00061 -2.11048 -0.00709 2.09591 1.03154 3.13492 -1.04526 0.00016 -3.14147 -3.14134 0.00021 3.14098 -0.00006 -0.00056 3.14158 -2.08426 0.00389 2.09178 1.05585 -3.13919 -1.05130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001606 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.112120e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 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 16 17 18 20 21 22 1.3896 1.4001 1.5156 1.4156 1.0802 1.4056 1.4149 1.3602 1.3794 1.0847 1.4214 1.5058 1.3733 1.0854 1.4085 1.0846 1.4469 1.1957 1.1949 1.0933 1.0871 1.0933 1.0939 1.0915 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 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 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 24 16 17 18 17 18 18 20 21 22 21 22 22 107.3677 125.4129 127.2193 108.4219 124.3245 127.2537 121.8298 129.4891 108.6811 118.3403 121.0584 120.6013 120.0206 120.9867 118.9928 121.9321 118.4003 119.6676 118.9324 120.6812 120.3864 106.2562 134.799 118.9448 109.273 127.0017 123.7252 123.1123 117.6721 119.2156 110.5349 109.2572 110.5199 108.7541 108.9788 108.7541 110.8275 111.5185 110.8121 108.1258 107.2846 108.1152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 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 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 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 23 24 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 -0.0077 179.9848 179.99 -0.0174 0.0061 179.9338 -179.9916 -0.0639 179.998 -0.0033 -0.0046 179.994 0.0064 -179.9646 -179.9859 0.0431 0.0133 180.0019 -179.9661 0.0225 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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. 24 24 24 1.00e+00 60 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0.05698 0.06579 0.00738 0.01050 0.00529 0.27185 0.48016 0.03998 -0.00983 0.00334 0.00753 0.01065 1.10424 0.88501 0.22098 0.20728 0.21858 0.73212 0.52102 0.50754 0.52085 0.49010 0.35394 0.20521 0.34804 0.10920 0.04862 -0.00909 -0.00251 0.00811 0.00881 0.00805 0.00933 0.01005 0.26966 0.48163 0.03928 0.00243 0.00679 0.00539 0.01055 0.27159 0.48494 0.05327 -0.00753 0.01092 0.00661 0.00517 0.26961 0.48169 0.03837 0.00203 0.00757 0.00540 0.00975 0.26327 0.56105 0.19884 -0.00557 0.01073 0.00287 0.00079 0.26270 0.55803 0.18649 -0.02615 0.00399 0.00910 0.00082 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 C C C C C C C C H H H N H B C H H H C H H H H H 0.038439 0.094819 -0.466421 -0.807731 0.607237 -0.566924 -0.343066 0.389254 0.183076 0.203178 0.218274 0.246304 0.265230 -0.126184 -0.451016 0.196962 0.109820 0.196320 -0.505475 0.184286 0.175032 0.185563 -0.031992 0.005016 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.414199 -0.410441 -0.366115 -0.302866 -0.287783 -0.011449 0.039549 0.048843 0.051048 0.062326 1.102348 1.053555 1.159151 1.219763 1.312215 0.967569 0.129037 0.118975 0.118999 0.980949 4.657693958466D+02 0.5795 2.4213 -0.0402 2.4900 -66.4443 -68.6549 -76.0679 -1.1019 -0.8240 -0.5813 3.9447 1.7341 -5.6788 -1.1019 -0.8240 -0.5813 407.1251 -119.3343 27.9403 127.7468 -43.4512 12.6677 164.5051 -56.4860 9.8174 -0.6171 -2852.7105 -2009.0215 -114.0869 630.2193 -35.1503 608.6973 -9.8111 -19.6486 -3.1708 -769.7894 -587.8254 -370.8611 1.0255 -6.9750 236.8236 0 -467.8496694 8.476E-9 9.904E-6 2.9328036,1.2892669,-4.2220705,-0.8192072,-0.6126408,-0.4321907 C01 [X(C10H12B1N1)] 0.227998 0.9526247 -0.0158262 0.000000173 0.000030162 -0.000003200 0.000013673 -0.000024077 -0.000002750 -0.000032613 0.000024954 0.000003087 0.000012443 -0.000007217 0.000004304 -0.000017842 -0.000001548 -0.000000826 0.000010474 0.000010148 -0.000005266 0.000005936 -0.000010674 -0.000000507 -0.000008399 0.000017927 0.000001583 -0.000000823 -0.000000438 -0.000001895 -0.000001406 -0.000001718 -0.000001194 -0.000001312 0.000002477 0.000001590 0.000020185 -0.000036388 0.000003798 -0.000000503 0.000002476 0.000003425 -0.000009843 0.000010367 0.000004724 -0.000005722 0.000001912 0.000000349 0.000000104 -0.000001827 0.000000043 0.000004951 -0.000001368 -0.000000162 -0.000000939 -0.000001422 -0.000002268 -0.000000178 -0.000000210 -0.000004019 0.000002630 0.000000274 0.000001213 -0.000000731 -0.000000187 -0.000004037 -0.000002993 -0.000000899 0.000001861 0.000009245 -0.000004057 -0.000002220 0.000003491 -0.000008667 0.000002366 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/rA:24nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;/rC:-1.1162,-1.2396,-.1952;-2.5021,-1.2721,-.0997;-1.8379,.8921,-.1452;-1.9402,2.294,-.1377;-3.1959,2.8584,-.0504;-4.3456,2.0264,.0291;-4.2527,.6562,.0219;-2.9796,.0601,-.0665;-1.0565,2.9199,-.1986;-5.3207,2.4983,.0971;-5.1436,.0407,.0833;-.7305,.1061,-.2217;-3.0889,-2.1781,-.0595;-.2115,-2.454,-.2575;.6175,.624,-.3133;.8552,1.2319,.5639;1.3178,-.206,-.3635;.7327,1.236,-1.2118;-3.3746,4.3535,-.038;-3.8809,4.6772,.8761;-2.4159,4.8718,-.0968;-3.9894,4.6785,-.8825;.979,-2.3781,-.3396;-.7261,-3.5317,-.222; Gaussian 16 GINC-IRENE5708 PENASFRA h_indole ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 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/rA:24nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;/rC:-1.1162,-1.2396,-.1952;-2.5021,-1.2721,-.0997;-1.8379,.8921,-.1452;-1.9402,2.294,-.1377;-3.1959,2.8584,-.0504;-4.3456,2.0264,.0291;-4.2527,.6562,.0219;-2.9796,.0601,-.0665;-1.0565,2.9199,-.1986;-5.3207,2.4983,.0971;-5.1436,.0407,.0833;-.7305,.1061,-.2217;-3.0889,-2.1781,-.0595;-.2115,-2.454,-.2575;.6175,.624,-.3133;.8552,1.2319,.5639;1.3178,-.206,-.3635;.7327,1.236,-1.2118;-3.3746,4.3535,-.038;-3.8809,4.6772,.8761;-2.4159,4.8718,-.0968;-3.9894,4.6785,-.8825;.979,-2.3781,-.3396;-.7261,-3.5317,-.222; h_indole Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 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 16 17 18 20 21 22 1.3896 1.4001 1.5156 1.4156 1.0802 1.4056 1.4149 1.3602 1.3794 1.0847 1.4214 1.5058 1.3733 1.0854 1.4085 1.0846 1.4469 1.1957 1.1949 1.0933 1.0871 1.0933 1.0939 1.0915 1.0939 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 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 23 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 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 24 16 17 18 17 18 18 20 21 22 21 22 22 107.3677 125.4129 127.2193 108.4219 124.3245 127.2537 121.8298 129.4891 108.6811 118.3403 121.0584 120.6013 120.0206 120.9867 118.9928 121.9321 118.4003 119.6676 118.9324 120.6812 120.3864 106.2562 134.799 118.9448 109.273 127.0017 123.7252 123.1123 117.6721 119.2156 110.5349 109.2572 110.5199 108.7541 108.9788 108.7541 110.8275 111.5185 110.8121 108.1258 107.2846 108.1152 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 12 12 14 14 2 2 14 14 2 2 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 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 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 23 24 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 -0.0077 179.9848 179.99 -0.0174 0.0061 179.9338 -179.9916 -0.0639 179.998 -0.0033 -0.0046 179.994 0.0064 -179.9646 -179.9859 0.0431 0.0133 -179.9981 -179.9661 0.0225 -179.9859 -0.0094 -0.0026 179.9739 179.9794 0.0489 -0.0021 -179.9327 -0.005 -179.9779 -179.9937 0.0334 -0.0074 179.9881 179.9661 -0.0384 -120.9581 -0.4418 120.0505 59.0687 179.585 -59.9227 0.0114 -179.9913 -179.9841 0.0133 179.9652 -0.0031 -0.0322 179.9995 -119.4711 0.1679 119.7976 60.4468 -179.9142 -60.2845 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. 0.00042 0.00053 0.00446 0.00612 0.01058 0.01316 0.01546 0.01585 0.01815 0.01924 0.02001 0.02117 0.02500 0.02933 0.03337 0.04187 0.05026 0.05626 0.05835 0.06112 0.06165 0.08571 0.09652 0.09985 0.11126 0.11627 0.12149 0.12381 0.13156 0.13495 0.14476 0.14580 0.16995 0.17797 0.17929 0.18716 0.19431 0.19857 0.20677 0.23091 0.23762 0.24004 0.24352 0.27269 0.31079 0.31945 0.33501 0.33527 0.33589 0.34049 0.34399 0.34646 0.35663 0.35988 0.36100 0.36241 0.36363 0.37343 0.39191 0.40171 0.40745 0.41580 0.43540 0.49067 0.50193 0.52297 Angle between quadratic step and forces= 80.02 degrees. 1 2 3 0.00181214 0.00000518 0.00000000 0.00000501 0.00000001 0.00000001 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 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 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 2.62603 2.64588 2.86408 2.67504 2.04127 2.65619 2.67372 2.57032 2.60676 2.04986 2.68613 2.84559 2.59518 2.05109 2.66166 2.04959 2.73426 2.25960 2.25795 2.06608 2.05432 2.06599 2.06715 2.06260 2.06726 1.87392 2.18887 2.22040 1.89232 2.16987 2.22100 2.12633 2.26001 1.89684 2.06543 2.11287 2.10489 2.09475 2.11162 2.07682 2.12812 2.06647 2.08859 2.07576 2.10628 2.10114 1.85452 2.35269 2.07598 1.90717 2.21660 2.15941 2.14871 2.05377 2.08071 1.92920 1.90690 1.92894 1.89812 1.90204 1.89812 1.93431 1.94636 1.93404 1.88715 1.87247 1.88697 -0.00013 3.14133 3.14142 -0.00030 0.00011 3.14044 -3.14145 -0.00111 3.14156 -0.00006 -0.00008 3.14149 0.00011 -3.14098 -3.14135 0.00075 0.00023 -3.14156 -3.14100 0.00039 -3.14135 -0.00016 -0.00005 3.14114 3.14123 0.00085 -0.00004 -3.14042 -0.00009 -3.14121 -3.14148 0.00058 -0.00013 3.14139 3.14100 -0.00067 -2.11112 -0.00771 2.09528 1.03094 3.13435 -1.04585 0.00020 -3.14144 -3.14131 0.00023 3.14098 -0.00005 -0.00056 3.14158 -2.08516 0.00293 2.09086 1.05500 -3.14010 -1.05216 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.70D-14 1.33D-09 XBig12= 9.96D+01 5.84D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.70D-14 1.33D-09 XBig12= 1.10D+01 4.46D-01. 72 vectors produced by pass 2 Test12= 1.70D-14 1.33D-09 XBig12= 2.82D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 1.70D-14 1.33D-09 XBig12= 2.79D-03 8.14D-03. 72 vectors produced by pass 4 Test12= 1.70D-14 1.33D-09 XBig12= 2.12D-05 4.68D-04. 72 vectors produced by pass 5 Test12= 1.70D-14 1.33D-09 XBig12= 1.46D-07 4.80D-05. 71 vectors produced by pass 6 Test12= 1.70D-14 1.33D-09 XBig12= 8.66D-10 3.74D-06. 30 vectors produced by pass 7 Test12= 1.70D-14 1.33D-09 XBig12= 4.71D-12 2.37D-07. 3 vectors produced by pass 8 Test12= 1.70D-14 1.33D-09 XBig12= 2.87D-14 1.80D-08. 1 vectors produced by pass 9 Test12= 1.70D-14 1.33D-09 XBig12= 1.78D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.38D-15 Solved reduced A of dimension 537 with 75 vectors. Isotropic polarizability for W= 0.000000 174.30 Bohr**3. 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 1.10450 0.88469 0.24036 0.20791 0.17923 0.75231 0.54465 0.49214 0.45820 0.46695 0.15708 0.06081 0.40968 0.17402 -0.04327 -0.23818 0.03482 0.00515 0.00951 0.01249 0.02803 0.02050 1.10444 0.88463 0.23514 0.23106 0.16950 0.75620 0.52970 0.52198 0.43008 0.47189 0.16936 0.22151 0.36818 -0.48410 0.07914 0.11041 0.04760 0.00410 0.00959 0.00727 0.01862 0.01885 1.10441 0.88469 0.21871 0.24162 0.17693 0.76062 0.50622 0.53691 0.45817 0.37190 0.07296 0.06887 0.33037 0.16646 0.05016 0.36069 0.05867 0.00623 0.01718 0.01689 0.02473 0.03303 1.10433 0.88471 0.23384 0.22803 0.18244 0.74803 0.52269 0.51906 0.46084 0.44370 0.22820 0.19307 0.39448 0.08839 0.10208 0.38846 0.02933 0.00401 0.00634 0.00835 0.01809 0.01925 1.10449 0.88484 0.23817 0.22474 0.16395 0.76085 0.53457 0.52557 0.42237 0.40681 0.19914 0.20796 0.35027 -0.34249 -0.21906 -0.12084 -0.02252 0.00410 0.01310 0.01000 0.02325 0.02349 1.10437 0.88474 0.22615 0.23759 0.17683 0.75009 0.51624 0.52733 0.44905 0.46660 0.24835 0.15381 0.38778 0.35848 0.13394 -0.13503 0.02426 0.00385 0.00441 0.00963 0.01732 0.02115 1.10443 0.88468 0.23002 0.24016 0.16612 0.75663 0.52439 0.53493 0.42635 0.44452 0.20605 0.16055 0.35245 0.13816 0.06085 0.01386 0.03864 0.00377 0.00638 0.01072 0.01663 0.02276 1.10430 0.88478 0.23480 0.22968 0.18190 0.75208 0.52676 0.52569 0.47052 0.39550 0.19630 0.20062 0.38641 -0.26787 -0.12709 -0.09226 -0.06562 0.00462 0.01072 0.01093 0.01957 0.02841 0.27143 0.49020 0.05762 -0.02794 0.01108 0.00794 0.00658 0.27247 0.49279 0.03704 -0.03019 0.01246 0.00600 0.00625 0.27160 0.49642 0.03110 -0.04222 0.01150 0.00752 0.00581 1.09527 0.89599 0.24780 0.25067 0.30226 0.84184 0.57539 0.58121 0.67307 0.67719 0.32161 0.34322 0.56439 -0.29169 -0.13158 -0.15909 -0.07316 0.00261 0.00558 0.00677 0.01120 0.01315 0.27044 0.48968 0.03063 -0.08145 0.00716 0.01194 0.00638 1.13269 0.85403 0.21491 0.21507 0.03275 0.66660 0.41827 0.42708 0.09168 0.46359 0.21553 0.19798 0.06932 0.07128 0.03523 -0.03273 -0.00244 0.00562 0.00499 0.00705 0.02058 0.01710 1.10432 0.88495 0.18705 0.22572 0.22697 0.73537 0.46429 0.53326 0.53851 0.48655 0.16914 0.32822 0.33588 0.18972 -0.02828 -0.00655 0.01406 0.01085 0.01117 0.01357 0.01112 0.01515 0.27184 0.48016 0.03963 -0.01012 0.00375 0.00750 0.01028 0.27153 0.47272 0.05698 0.06579 0.00738 0.01050 0.00529 0.27185 0.48016 0.03998 -0.00983 0.00334 0.00753 0.01065 1.10424 0.88501 0.22098 0.20728 0.21858 0.73212 0.52102 0.50754 0.52085 0.49010 0.35394 0.20521 0.34804 0.10920 0.04862 -0.00909 -0.00251 0.00811 0.00881 0.00805 0.00933 0.01005 0.26966 0.48163 0.03928 0.00243 0.00679 0.00539 0.01055 0.27159 0.48494 0.05327 -0.00753 0.01092 0.00661 0.00517 0.26961 0.48169 0.03837 0.00203 0.00757 0.00540 0.00975 0.26327 0.56105 0.19884 -0.00557 0.01073 0.00287 0.00079 0.26270 0.55803 0.18649 -0.02615 0.00399 0.00910 0.00082 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 C C C C C C C C H H H N H B C H H H C H H H H H 0.038439 0.094819 -0.466421 -0.807731 0.607237 -0.566924 -0.343066 0.389254 0.183076 0.203178 0.218274 0.246304 0.265230 -0.126184 -0.451016 0.196962 0.109820 0.196320 -0.505475 0.184286 0.175032 0.185563 -0.031992 0.005016 -0.00000 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 0.038439 0.360050 -0.466421 -0.624655 0.607237 -0.363747 -0.124791 0.389254 0.246304 -0.153160 0.052086 0.039405 0.00000 200.810 -49.942 230.778 -7.594 3.449 91.298 184.889 -27.636 194.071 -6.021 1.919 98.128 -2.5914 -0.0002 -0.0001 0.0002 2.8510 8.6835 75.4093 81.9726 94.5849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.3564 81.9671 94.5815 139.5203 167.6189 208.8394 285.4024 304.0218 305.4403 351.2273 424.5590 448.9988 459.5288 515.7201 571.1577 620.0942 642.4999 645.9635 719.8199 774.3836 815.7887 820.9799 865.5772 867.4190 874.9043 876.4930 971.3834 987.8726 991.1271 1029.8993 1065.9515 1125.1439 1141.4732 1152.0695 1168.2347 1193.9407 1226.8087 1255.5028 1280.6421 1353.8708 1372.7384 1397.4417 1417.7666 1431.6110 1459.0586 1483.3931 1487.9800 1494.4246 1507.1917 1512.0943 1548.7613 1568.3820 1630.4923 1699.5813 2567.5264 2640.0593 3043.4391 3047.3994 3107.4370 3110.2275 3133.5226 3180.6167 3183.3921 3194.9341 3202.4164 3253.5144 1.1202 1.3201 1.9531 2.7001 2.7019 2.9138 4.1295 2.4519 2.3664 2.7867 1.5733 5.0037 2.3691 3.1384 4.6577 3.0772 4.2373 4.2326 5.0882 3.1815 1.3106 3.6940 1.4428 2.8946 1.7556 1.5487 2.3533 1.4131 1.3229 1.5737 1.5486 1.8380 1.6267 1.3057 1.3876 1.5502 2.1527 1.6298 2.0824 2.4575 3.6673 4.2685 1.2964 4.6993 1.4641 1.0421 1.1570 1.0377 3.0277 1.1616 3.4008 4.5420 6.6373 6.9551 1.0568 1.1271 1.0369 1.0375 1.1009 1.1054 1.1022 1.0878 1.0988 1.0917 1.0961 1.0970 0.0037 0.0052 0.0103 0.0310 0.0447 0.0749 0.1982 0.1335 0.1301 0.2025 0.1671 0.5943 0.2947 0.4918 0.8952 0.6971 1.0306 1.0406 1.5533 1.1241 0.5139 1.4669 0.6369 1.2832 0.7918 0.7010 1.3083 0.8125 0.7657 0.9835 1.0367 1.3709 1.2488 1.0211 1.1157 1.3020 1.9089 1.5136 2.0122 2.6540 4.0716 4.9112 1.5353 5.6746 1.8364 1.3511 1.5094 1.3654 4.0523 1.5648 4.8062 6.5827 10.3963 11.8369 4.1048 4.6286 5.6588 5.6767 6.2633 6.3004 6.3763 6.4835 6.5606 6.5654 6.6231 6.8417 0.2388 0.4073 0.0926 2.7556 2.0288 0.1894 0.1482 1.7876 0.8782 1.7488 4.0590 5.2632 6.2150 5.2658 3.1837 11.9117 3.8535 1.5426 1.0293 4.8407 14.6869 19.6524 70.8951 8.4802 18.9823 0.4807 4.3517 34.0761 0.3024 38.1283 5.3193 29.5701 104.5984 0.4411 8.9382 13.5019 39.2738 71.3826 11.3267 5.9654 8.1603 55.9720 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