Gaussian 16 GINC-IRENE4579 PENASFRA no2_quinoline_hydride AS64L-G16RevC.02 22-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) optcyc=300 scfcyc=300 224.925 -1 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2,14.1,15.1,16.1,17.1/rA:24nC3C3C3C3C3C3HC3HHC3C3HHHN2B4NNO1O1O1O1H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;s17;/rC:.0706,1.961,.3539;.1158,.6348,-.0213;-1.1444,-.0103,-.136;-2.375,.6728,.0329;-2.3447,2.042,.3909;-1.1402,2.6597,.5671;.9992,2.506,.4571;-3.5773,-.038,-.1517;-3.2792,2.5744,.5247;-1.1008,3.7036,.8543;-3.5687,-1.3771,-.4668;-2.3418,-2.0242,-.5688;-4.5186,.4879,-.0342;-4.4816,-1.9378,-.6079;-2.2483,-3.0847,-.761;-1.2117,-1.3533,-.412;1.4609,-.1708,-.3991;2.7701,.6907,-.6367;1.7464,-1.2067,.7896;2.6708,1.8578,-.9992;3.8451,.1206,-.5597;2.4406,-.9253,1.7385;1.134,-2.2836,.722;1.3397,-.8175,-1.4052; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_quinoline_hydride.log nprocshared=128 mem=30GB chk=no2_quinoline_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=1,96=20/1 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=1,96=20/1 99/9=1/99 no2_quinoline_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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 24 20 21 22 23 1.379 1.4141 1.0817 1.4204 1.6127 1.4176 1.3727 1.4156 1.4088 1.365 1.0838 1.0834 1.3756 1.0847 1.3908 1.0806 1.0818 1.3236 1.5851 1.6024 1.2021 1.2261 1.2193 1.209 1.2407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 24 19 24 24 20 21 21 22 23 23 122.9776 118.8367 118.149 115.4466 124.855 119.6155 122.7991 120.274 116.9253 118.5318 118.8213 122.6451 119.2876 119.2017 121.5097 120.8306 119.009 120.1487 121.0498 118.8003 120.1485 118.377 121.9832 119.6171 123.0553 120.5714 116.3667 124.1672 116.9056 107.3219 112.3778 108.3861 104.4881 106.9153 119.6534 117.6898 122.35 122.2804 115.65 121.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 24 24 2 2 18 18 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 20 21 22 23 22 23 22 23 -2.1977 174.4652 -179.9529 -3.2899 -0.8241 -179.5835 176.9456 -1.8138 4.0878 -175.4456 -172.7624 7.7041 -12.8794 109.0434 -133.6978 163.6543 -74.4229 42.8359 -2.9627 177.5094 176.5853 -2.9425 -178.2103 2.2296 -0.2529 -179.8776 179.2559 -0.3688 1.1546 -179.2691 -178.3528 1.2235 2.0882 -179.1664 -178.296 0.4493 1.4926 179.7529 -178.078 0.1822 176.6928 -2.3372 -1.6098 179.3603 0.4396 -178.653 -25.816 160.3945 -147.1826 39.0279 99.0787 -74.7108 -91.4035 83.7137 35.6948 -149.188 147.8206 -37.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00714 0.01035 0.01432 0.01866 0.01913 0.02070 0.02089 0.02155 0.02198 0.02201 0.02217 0.02292 0.02326 0.02352 0.02427 0.02803 0.05410 0.05482 0.06100 0.06883 0.07066 0.14931 0.15499 0.15914 0.15999 0.16007 0.16023 0.16482 0.18527 0.20521 0.21555 0.22075 0.22285 0.23086 0.23413 0.23784 0.23995 0.24506 0.24834 0.24996 0.25585 0.29617 0.31932 0.32777 0.35437 0.35544 0.35587 0.35745 0.35918 0.36161 0.38295 0.41700 0.42316 0.42745 0.43031 0.45870 0.47203 0.48379 0.50604 0.50772 0.59509 0.79060 0.85143 0.95579 0.97747 -7.36326365e-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 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 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 2.60401 2.66710 2.04903 2.70371 3.03329 2.69295 2.58019 2.67393 2.67406 2.58388 2.05195 2.05018 2.58072 2.05243 2.67167 2.04781 2.05675 2.47101 3.02775 3.04116 2.25858 2.31799 2.31352 2.31691 2.31337 2.14299 2.07960 2.06060 2.04766 2.12175 2.11302 2.09740 2.07496 2.11081 2.09028 2.06348 2.12940 2.08909 2.07920 2.11488 2.09889 2.08534 2.09895 2.08663 2.08126 2.11529 2.06146 2.12582 2.09590 2.08375 2.16984 2.02959 2.07415 1.97314 1.88035 2.03346 1.84995 1.81736 1.90059 2.07022 2.08575 2.12132 2.07522 2.08238 2.12398 -0.01275 -3.11281 3.13250 0.03244 0.00652 -3.13881 -3.13868 -0.00083 0.01188 -3.12287 3.11216 -0.02259 -0.62820 1.40993 -2.73264 2.55647 -1.68859 0.45203 -0.00507 -3.13825 3.12953 -0.00364 3.13689 0.00220 -0.00148 -3.13823 3.13137 -0.00539 0.00206 3.14135 -3.13091 0.00838 0.00097 -3.13686 3.13762 -0.00020 0.00076 3.14014 -3.13848 0.00090 3.14029 -0.00239 0.00088 3.14138 0.00087 3.14140 -0.67899 2.57731 -2.73499 0.52131 1.54446 -1.48242 -1.13854 1.94343 0.97834 -2.22287 2.92436 -0.27686 -0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -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 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00015 -0.00017 -0.00017 -0.00015 -0.00017 -0.00017 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 0.00007 0.00012 0.00012 0.00009 0.00010 -0.00015 -0.00014 -0.00017 -0.00017 -0.00015 -0.00014 -0.00000 0.00002 0.00000 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00008 -0.00001 -0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00000 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00000 0.00003 0.00003 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00007 0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00006 -0.00007 -0.00009 -0.00016 -0.00019 -0.00022 -0.00012 -0.00015 -0.00018 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 0.00003 0.00004 0.00005 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00009 0.00008 0.00013 0.00009 0.00014 -0.00015 -0.00015 -0.00016 -0.00015 -0.00014 -0.00014 2.60401 2.66712 2.04903 2.70373 3.03330 2.69295 2.58017 2.67394 2.67405 2.58387 2.05195 2.05018 2.58074 2.05243 2.67164 2.04780 2.05675 2.47103 3.02774 3.04121 2.25857 2.31802 2.31347 2.31693 2.31337 2.14298 2.07961 2.06058 2.04766 2.12172 2.11304 2.09739 2.07497 2.11081 2.09028 2.06348 2.12939 2.08909 2.07918 2.11490 2.09890 2.08533 2.09895 2.08663 2.08127 2.11528 2.06146 2.12582 2.09591 2.08375 2.16985 2.02958 2.07415 1.97316 1.88032 2.03348 1.84993 1.81739 1.90057 2.07024 2.08573 2.12131 2.07521 2.08238 2.12401 -0.01271 -3.11274 3.13250 0.03248 0.00651 -3.13884 -3.13867 -0.00083 0.01185 -3.12292 3.11209 -0.02268 -0.62836 1.40974 -2.73287 2.55635 -1.68874 0.45185 -0.00507 -3.13826 3.12956 -0.00363 3.13692 0.00220 -0.00146 -3.13820 3.13141 -0.00533 0.00206 3.14135 -3.13094 0.00835 0.00095 -3.13685 3.13760 -0.00021 0.00075 3.14015 -3.13849 0.00090 3.14031 -0.00236 0.00087 3.14138 0.00085 3.14139 -0.67896 2.57740 -2.73491 0.52144 1.54456 -1.48228 -1.13870 1.94328 0.97818 -2.22302 2.92421 -0.27699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000707 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.983196e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 24 20 21 22 23 1.378 1.4114 1.0843 1.4307 1.6052 1.425 1.3654 1.415 1.4151 1.3673 1.0858 1.0849 1.3657 1.0861 1.4138 1.0837 1.0884 1.3076 1.6022 1.6093 1.1952 1.2266 1.2243 1.2261 1.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 24 19 24 24 20 21 21 22 23 23 122.7842 119.152 118.0634 117.322 121.5671 121.0672 120.1721 118.8865 120.9402 119.7641 118.2285 122.0056 119.6961 119.1294 121.1739 120.2576 119.4813 120.2608 119.555 119.2476 121.1972 118.1129 121.8005 120.0864 119.3903 124.323 116.2867 118.8401 113.0525 107.7362 116.5088 105.9942 104.1271 108.8957 118.6149 119.5044 121.5425 118.9015 119.3118 121.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 24 24 2 2 18 18 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 20 21 22 23 22 23 22 -0.7304 -178.3507 179.4788 1.8585 0.3737 -179.8403 -179.8333 -0.0473 0.6808 -178.9271 178.3137 -1.2941 -35.9933 80.7828 -156.5689 146.475 -96.7489 25.8994 -0.2908 -179.8084 179.309 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 O 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|21 O 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|22 O 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|23 O 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88464 0.23061 0.23246 0.17273 0.75859 0.52506 0.51959 0.43324 0.44925 0.23522 0.20867 0.33442 -0.16859 0.03103 -0.03857 0.04274 0.00559 0.00735 0.00856 0.01626 0.02208 1.10449 0.88469 0.23204 0.22935 0.16757 0.75892 0.53856 0.52242 0.42326 0.46571 0.23817 0.22114 0.33487 0.23757 0.21490 -0.19865 -0.01051 0.00547 0.00749 0.00901 0.01652 0.01647 1.10452 0.88476 0.23782 0.21369 0.17318 0.76416 0.54370 0.49999 0.44598 0.41466 0.21730 0.09261 0.31740 0.67154 0.24732 0.26116 0.18413 0.00773 0.01326 0.01421 0.02851 0.03417 1.10437 0.88483 0.23357 0.22821 0.17785 0.75745 0.53315 0.52532 0.45672 0.39171 0.17232 0.20811 0.34505 -0.49023 -0.00677 -0.17422 -0.13968 0.00674 0.01051 0.01049 0.02081 0.02284 1.10439 0.88468 0.23795 0.22344 0.17889 0.75426 0.52602 0.51363 0.44788 0.44809 0.22418 0.19704 0.35154 0.19910 0.09815 -0.10286 0.01075 0.00528 0.00847 0.00808 0.01768 0.01899 1.10441 0.88468 0.24124 0.22326 0.17441 0.75593 0.53562 0.50974 0.43941 0.44001 0.15200 0.26473 0.35777 0.08933 -0.02437 0.08176 0.03578 0.00394 0.01231 0.00550 0.02103 0.01638 0.27383 0.48840 0.03071 -0.04980 0.01287 0.00613 0.00558 1.10445 0.88463 0.23065 0.23481 0.17054 0.76087 0.52530 0.52353 0.42895 0.44028 0.21183 0.19570 0.33089 -0.81720 0.00952 -0.10067 0.02453 0.00584 0.00746 0.00942 0.01619 0.02131 0.27230 0.49668 0.04933 -0.01185 0.01124 0.00722 0.00632 0.27276 0.49757 0.03329 -0.04097 0.00432 0.01328 0.00684 1.10436 0.88468 0.23010 0.23313 0.18018 0.75148 0.52226 0.52194 0.45171 0.46871 0.24210 0.19922 0.36108 0.47563 0.08131 0.05355 0.00570 0.00539 0.00655 0.00813 0.01546 0.02014 1.10450 0.88465 0.23396 0.22633 0.17123 0.76313 0.51368 0.51848 0.43167 0.44073 0.08477 0.24444 0.32544 -0.23723 0.02402 0.03921 0.02652 0.00518 0.01757 0.00718 0.03416 0.02418 0.27209 0.49451 0.03645 -0.04967 0.01174 0.00699 0.00569 0.27186 0.49498 0.03102 -0.03505 0.01192 0.00670 0.00606 0.27427 0.49706 0.03390 -0.06285 0.00305 0.01341 0.00604 1.09563 0.89551 0.30102 0.25524 0.21130 0.88938 0.65728 0.58067 0.49638 0.78786 0.35029 0.30672 0.41352 -0.13864 -0.11239 -0.08785 -0.05188 0.00409 0.00625 0.00535 0.01281 0.00712 1.13211 0.85463 0.15800 0.17427 0.15066 0.63760 0.36847 0.39011 0.35719 0.02911 0.04775 0.12796 0.08729 0.01323 0.01198 0.02196 0.02388 0.02500 0.02503 0.02943 0.01551 0.03598 1.09585 0.89565 0.26900 0.23879 0.23264 0.92435 0.61492 0.55820 0.54539 0.58871 0.23063 0.28423 0.30765 0.22454 0.17370 0.08546 0.08492 0.02165 0.02870 0.01499 0.02875 0.03188 1.09585 0.89565 0.21553 0.24922 0.27549 0.92484 0.51357 0.57830 0.62642 0.57924 0.36379 0.15251 0.29780 0.15730 0.03828 0.16815 0.12512 0.02444 0.00911 0.03900 0.02306 0.02983 1.08465 0.90858 0.39053 0.27955 0.28094 1.02554 0.79812 0.60476 0.60492 0.90647 0.59447 0.36658 0.39224 -0.20729 -0.00188 -0.00742 0.00495 0.00413 0.00210 0.00667 0.00332 0.00255 1.08465 0.90857 0.27590 0.34380 0.33134 1.02556 0.60111 0.71465 0.69222 0.90894 0.26949 0.54482 0.52918 -0.24126 -0.00783 -0.00228 -0.00752 0.00242 0.00519 0.00044 0.00599 0.00493 1.08465 0.90857 0.29466 0.33895 0.31741 1.02550 0.62650 0.71011 0.67158 0.90674 0.48227 0.46136 0.40708 -0.18184 0.01028 -0.00943 0.02225 0.00361 0.00335 0.00661 0.00230 0.00293 1.08466 0.90857 0.30095 0.26333 0.38610 1.02646 0.63708 0.58034 0.79081 0.90732 0.51103 0.24444 0.58514 -0.23652 0.00569 -0.00777 0.01229 0.00255 0.00018 0.00404 0.00702 0.00510 0.26532 0.52396 0.18027 -0.00516 0.00199 0.00603 0.00467 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 H C H H C C H H H N B N N O O O O H -0.015356 -0.419478 -1.371793 0.720880 -0.355640 -0.324875 0.232271 0.781156 0.168764 0.212919 -0.822833 0.116207 0.222204 0.212508 0.235115 0.114365 0.282855 -0.480616 -0.382511 -0.044465 0.009668 -0.095433 -0.018820 0.022908 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.302775 -0.299981 -0.290613 -0.286692 -0.262403 0.041762 0.067062 0.070443 0.075466 0.077303 2.299065 2.268599 2.033131 1.256689 1.351882 1.417879 0.139329 2.196458 2.214733 0.252284 8.342479394455D+02 -12.5589 1.8619 -0.3906 12.7022 -124.5190 -106.3025 -115.4533 1.0811 -1.0353 11.0459 -9.0941 9.1224 -0.0283 1.0811 -1.0353 11.0459 -132.3759 -10.7969 -7.7749 -23.7444 -22.1712 2.2847 -15.8979 -13.6395 3.5642 12.9383 -3489.0424 -1209.5485 -653.3330 -72.2160 -25.3142 0.4631 54.2673 -98.7896 -2.0936 -753.8327 -748.9633 -331.0020 72.4579 -15.7251 -15.7652 0 -837.1291698 4.814E-9 1.2E-5 -6.7612363,6.7823051,-0.0210688,0.8037966,-0.7697011,8.2123544 C01 [X(C9H7B1N3O4)] -4.928045 0.9067302 -0.1447901 0.000013636 -0.000007175 -0.000009086 0.000001262 0.000002172 0.000000818 -0.000005532 -0.000014419 -0.000003371 -0.000003554 0.000003680 -0.000005525 0.000008372 0.000015082 -0.000012811 -0.000003999 0.000004574 -0.000013275 0.000004910 0.000001075 -0.000005809 0.000004924 0.000018014 -0.000004094 0.000004665 0.000010070 -0.000017815 0.000009162 0.000006704 -0.000018237 0.000003160 -0.000003813 -0.000003199 -0.000019941 0.000003667 0.000006801 0.000000138 0.000012398 -0.000011206 -0.000004195 0.000010108 0.000001587 -0.000007326 -0.000000404 0.000011491 0.000005091 0.000011372 0.000009945 -0.000001557 -0.000003522 -0.000007872 0.000030258 -0.000032512 0.000028605 -0.000008077 -0.000022596 0.000015281 0.000006875 -0.000007444 -0.000013120 -0.000029347 -0.000013675 0.000003259 0.000002850 0.000018967 0.000016509 -0.000009971 0.000000187 0.000015207 -0.000001805 -0.000012511 0.000015915 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2,14.1,15.1,16.1,17.1/rA:24nC3C3C3C3C3C3HC3HHC3C3HHHN2B4NNO1O1O1O1H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;s17;/rC:.1164,1.7955,.4345;.0841,.5049,-.0475;-1.2018,-.0911,-.2429;-2.3854,.6491,.0437;-2.2847,1.9746,.5284;-1.0519,2.5342,.7197;1.0754,2.273,.6017;-3.6354,.0181,-.1605;-3.1932,2.5281,.7464;-.964,3.5483,1.0951;-3.6739,-1.2679,-.6186;-2.4464,-1.9221,-.8715;-4.548,.5669,.0528;-4.6105,-1.7864,-.7865;-2.4528,-2.9476,-1.2359;-1.2707,-1.3764,-.6983;1.4313,-.3223,-.3252;2.6244,.5904,-.8824;1.9437,-.9114,1.082;2.3589,1.4777,-1.6866;3.7814,.3124,-.5943;2.3079,-.1303,1.9541;1.9009,-2.1191,1.2774;1.3551,-1.2166,-1.1144; Gaussian 16 GINC-IRENE4579 PENASFRA no2_quinoline_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 0 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2,14.1,15.1,16.1,17.1/rA:24nC3C3C3C3C3C3HC3HHC3C3HHHN2B4NNO1O1O1O1H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;s17;/rC:.1164,1.7955,.4345;.0841,.5049,-.0475;-1.2018,-.0911,-.2429;-2.3854,.6491,.0437;-2.2847,1.9746,.5284;-1.0519,2.5342,.7197;1.0754,2.273,.6017;-3.6354,.0181,-.1605;-3.1932,2.5281,.7464;-.964,3.5483,1.0951;-3.6739,-1.2679,-.6186;-2.4464,-1.9221,-.8715;-4.548,.5669,.0528;-4.6105,-1.7864,-.7865;-2.4528,-2.9476,-1.2359;-1.2707,-1.3764,-.6983;1.4313,-.3223,-.3252;2.6244,.5904,-.8824;1.9437,-.9114,1.082;2.3589,1.4777,-1.6866;3.7814,.3124,-.5943;2.3079,-.1303,1.9541;1.9009,-2.1191,1.2774;1.3551,-1.2166,-1.1144; no2_quinoline_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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 24 20 21 22 23 1.378 1.4114 1.0843 1.4307 1.6052 1.425 1.3654 1.415 1.4151 1.3673 1.0858 1.0849 1.3657 1.0861 1.4138 1.0837 1.0884 1.3076 1.6022 1.6093 1.1952 1.2266 1.2243 1.2261 1.2242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 24 19 24 24 20 21 21 22 23 23 122.7842 119.152 118.0634 117.322 121.5671 121.0672 120.1721 118.8865 120.9402 119.7641 118.2285 122.0056 119.6961 119.1294 121.1739 120.2576 119.4813 120.2608 119.555 119.2476 121.1972 118.1129 121.8005 120.0864 119.3903 124.323 116.2867 118.8401 113.0525 107.7362 116.5088 105.9942 104.1271 108.8957 118.6149 119.5044 121.5425 118.9015 119.3118 121.6953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 24 24 2 2 18 18 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 20 21 22 23 22 23 22 23 -0.7304 -178.3507 179.4788 1.8585 0.3737 -179.8403 -179.8333 -0.0473 0.6808 -178.9271 178.3137 -1.2941 -35.9933 80.7828 -156.5689 146.475 -96.7489 25.8994 -0.2908 -179.8084 179.309 -0.2087 179.7306 0.1258 -0.0845 -179.8075 179.4143 -0.3086 0.1182 179.9861 -179.388 0.4799 0.0556 -179.7287 179.7727 -0.0116 0.0437 179.9168 -179.8216 0.0516 179.9256 -0.1368 0.0502 179.9878 0.0497 179.9891 -38.9035 147.6689 -156.7033 29.8691 88.4913 -84.9363 -65.2338 111.3503 56.0547 -127.3612 167.5533 -15.8626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00265 0.00695 0.01035 0.01341 0.01567 0.01632 0.01803 0.01879 0.02113 0.02212 0.02480 0.02504 0.02640 0.02705 0.03012 0.03245 0.03838 0.04512 0.04870 0.05568 0.06114 0.06541 0.10793 0.11213 0.11904 0.12221 0.12732 0.13257 0.13687 0.14421 0.16685 0.17351 0.18260 0.18611 0.18970 0.19825 0.20132 0.20804 0.21918 0.22874 0.23402 0.24715 0.25966 0.27906 0.29640 0.34864 0.35598 0.35788 0.35977 0.36108 0.36270 0.36335 0.38072 0.39007 0.40606 0.40959 0.43837 0.46617 0.49690 0.51591 0.53587 0.55306 0.56106 0.58323 0.81891 0.82539 Angle between quadratic step and forces= 68.02 degrees. 1 2 0.00017287 0.00000001 0.00000001 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 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 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 2.60401 2.66710 2.04903 2.70371 3.03329 2.69295 2.58019 2.67393 2.67406 2.58388 2.05195 2.05018 2.58072 2.05243 2.67167 2.04781 2.05675 2.47101 3.02775 3.04116 2.25858 2.31799 2.31352 2.31691 2.31337 2.14299 2.07960 2.06060 2.04766 2.12175 2.11302 2.09740 2.07496 2.11081 2.09028 2.06348 2.12940 2.08909 2.07920 2.11488 2.09889 2.08534 2.09895 2.08663 2.08126 2.11529 2.06146 2.12582 2.09590 2.08375 2.16984 2.02959 2.07415 1.97314 1.88035 2.03346 1.84995 1.81736 1.90059 2.07022 2.08575 2.12132 2.07522 2.08238 2.12398 -0.01275 -3.11281 3.13250 0.03244 0.00652 -3.13881 -3.13868 -0.00083 0.01188 -3.12287 3.11216 -0.02259 -0.62820 1.40993 -2.73264 2.55647 -1.68859 0.45203 -0.00507 -3.13825 3.12953 -0.00364 3.13689 0.00220 -0.00148 -3.13823 3.13137 -0.00539 0.00206 3.14135 -3.13091 0.00838 0.00097 -3.13686 3.13762 -0.00020 0.00076 3.14014 -3.13848 0.00090 3.14029 -0.00239 0.00088 3.14138 0.00087 3.14140 -0.67899 2.57731 -2.73499 0.52131 1.54446 -1.48242 -1.13854 1.94343 0.97834 -2.22287 2.92436 -0.27686 -0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -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 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00004 -0.00000 -0.00000 0.00003 -0.00003 0.00008 -0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00003 0.00006 0.00001 0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00006 -0.00007 -0.00009 -0.00018 -0.00021 -0.00027 -0.00015 -0.00018 -0.00024 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00007 0.00009 -0.00016 -0.00015 -0.00016 -0.00015 -0.00015 -0.00013 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00004 -0.00000 -0.00000 0.00003 -0.00003 0.00008 -0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00003 0.00006 0.00001 0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00006 -0.00007 -0.00009 -0.00018 -0.00021 -0.00027 -0.00015 -0.00018 -0.00024 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00007 0.00009 -0.00016 -0.00015 -0.00016 -0.00015 -0.00015 -0.00013 2.60400 2.66713 2.04903 2.70374 3.03329 2.69296 2.58015 2.67394 2.67403 2.58386 2.05195 2.05018 2.58074 2.05243 2.67163 2.04780 2.05674 2.47104 3.02772 3.04123 2.25857 2.31803 2.31346 2.31694 2.31336 2.14298 2.07962 2.06058 2.04766 2.12172 2.11304 2.09739 2.07497 2.11081 2.09028 2.06347 2.12940 2.08909 2.07918 2.11491 2.09890 2.08533 2.09896 2.08663 2.08128 2.11528 2.06146 2.12581 2.09592 2.08376 2.16984 2.02958 2.07415 1.97316 1.88033 2.03349 1.84993 1.81740 1.90055 2.07023 2.08574 2.12132 2.07522 2.08237 2.12400 -0.01272 -3.11275 3.13250 0.03248 0.00652 -3.13882 -3.13866 -0.00082 0.01185 -3.12293 3.11209 -0.02268 -0.62838 1.40971 -2.73291 2.55632 -1.68877 0.45179 -0.00506 -3.13825 3.12958 -0.00362 3.13691 0.00219 -0.00147 -3.13821 3.13140 -0.00534 0.00205 3.14134 -3.13095 0.00834 0.00095 -3.13686 3.13759 -0.00023 0.00076 3.14014 -3.13849 0.00090 3.14032 -0.00236 0.00089 3.14140 0.00085 3.14138 -0.67900 2.57733 -2.73496 0.52137 1.54453 -1.48232 -1.13871 1.94328 0.97818 -2.22302 2.92421 -0.27699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000746 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.080363e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 24 20 21 22 23 1.378 1.4114 1.0843 1.4307 1.6052 1.425 1.3654 1.415 1.4151 1.3673 1.0858 1.0849 1.3657 1.0861 1.4138 1.0837 1.0884 1.3076 1.6022 1.6093 1.1952 1.2266 1.2243 1.2261 1.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 24 19 24 24 20 21 21 22 23 23 122.7842 119.152 118.0634 117.322 121.5671 121.0672 120.1721 118.8865 120.9402 119.7641 118.2285 122.0056 119.6961 119.1294 121.1739 120.2576 119.4813 120.2608 119.555 119.2476 121.1972 118.1129 121.8005 120.0864 119.3903 124.323 116.2867 118.8401 113.0525 107.7362 116.5088 105.9942 104.1271 108.8957 118.6149 119.5044 121.5425 118.9015 119.3118 121.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 24 24 2 2 18 18 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 24 18 19 24 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 20 21 22 23 22 23 22 -0.7304 -178.3507 179.4788 1.8585 0.3737 -179.8403 -179.8333 -0.0473 0.6808 -178.9271 178.3137 -1.2941 -35.9933 80.7828 -156.5689 146.475 -96.7489 25.8994 -0.2908 -179.8084 179.309 -0.2087 179.7306 0.1258 -0.0845 -179.8075 179.4143 -0.3086 0.1182 179.9861 -179.388 0.4799 0.0556 -179.7287 179.7727 -0.0116 0.0437 179.9168 -179.8216 0.0516 179.9256 -0.1368 0.0502 179.9878 0.0497 179.9891 -38.9035 147.6689 -156.7033 29.8691 88.4913 -84.9363 -65.2338 111.3503 56.0547 -127.3612 167.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.377984 0.000000 2.399105 1.430742 0.000000 2.779500 2.475329 1.425047 0.000000 2.409640 2.846596 2.456614 1.414982 0.000000 1.411370 2.448874 2.800227 2.405973 1.367328 0.000000 1.084298 2.128433 3.389411 3.863326 3.374161 2.146524 0.000000 4.193887 3.752865 2.437356 1.415051 2.475269 3.712125 5.277957 0.000000 3.403991 3.932416 3.435755 2.162654 1.085846 2.141432 4.278624 2.705250 0.000000 2.162436 3.415575 3.884837 3.395721 2.131132 1.084909 2.455435 4.601617 2.476142 0.000000 4.985926 4.194227 2.763533 2.402877 3.709377 4.808515 6.048381 1.365659 4.062517 5.785818 0.000000 4.700370 3.601742 2.301410 2.729884 4.143721 4.933040 5.672023 2.383987 4.793708 5.999148 1.413785 0.000000 4.838534 4.633568 3.423026 2.164204 2.707439 4.066646 5.902077 1.086099 2.482546 4.776997 2.140381 3.386172 0.000000 6.055110 5.275952 3.845609 3.401811 4.613452 5.796566 7.122895 2.144536 4.793127 6.730260 1.083653 2.170056 2.499301 0.000000 5.646944 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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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.88D-14 1.33D-09 XBig12= 1.13D+02 4.20D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.88D-14 1.33D-09 XBig12= 2.41D+01 1.01D+00. 72 vectors produced by pass 2 Test12= 2.88D-14 1.33D-09 XBig12= 5.62D-01 1.51D-01. 72 vectors produced by pass 3 Test12= 2.88D-14 1.33D-09 XBig12= 6.05D-03 1.04D-02. 72 vectors produced by pass 4 Test12= 2.88D-14 1.33D-09 XBig12= 6.84D-05 1.10D-03. 72 vectors produced by pass 5 Test12= 2.88D-14 1.33D-09 XBig12= 6.81D-07 9.16D-05. 72 vectors produced by pass 6 Test12= 2.88D-14 1.33D-09 XBig12= 5.63D-09 7.29D-06. 53 vectors produced by pass 7 Test12= 2.88D-14 1.33D-09 XBig12= 4.25D-11 7.53D-07. 6 vectors produced by pass 8 Test12= 2.88D-14 1.33D-09 XBig12= 3.08D-13 5.55D-08. 3 vectors produced by pass 9 Test12= 2.88D-14 1.33D-09 XBig12= 2.25D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 566 with 75 vectors. Isotropic polarizability for W= 0.000000 186.32 Bohr**3. 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0.33134 1.02556 0.60111 0.71465 0.69222 0.90894 0.26949 0.54482 0.52918 -0.24126 -0.00783 -0.00228 -0.00752 0.00242 0.00519 0.00044 0.00599 0.00493 1.08465 0.90857 0.29466 0.33895 0.31741 1.02550 0.62650 0.71011 0.67158 0.90674 0.48227 0.46136 0.40708 -0.18184 0.01028 -0.00943 0.02225 0.00361 0.00335 0.00661 0.00230 0.00293 1.08466 0.90857 0.30095 0.26333 0.38610 1.02646 0.63708 0.58034 0.79081 0.90732 0.51103 0.24444 0.58514 -0.23652 0.00569 -0.00777 0.01229 0.00255 0.00018 0.00404 0.00702 0.00510 0.26532 0.52396 0.18027 -0.00516 0.00199 0.00603 0.00467 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 H C H H C C H H H N B N N O O O O H -0.015356 -0.419478 -1.371793 0.720880 -0.355640 -0.324874 0.232271 0.781156 0.168764 0.212919 -0.822833 0.116207 0.222204 0.212508 0.235115 0.114365 0.282855 -0.480616 -0.382511 -0.044465 0.009668 -0.095433 -0.018820 0.022908 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 20 21 22 23 C C C C C C C C C N B N N O O O O 0.216915 -0.419478 -1.371793 0.720880 -0.186876 -0.111955 1.003359 -0.610325 0.351322 0.114365 0.305763 -0.480616 -0.382511 -0.044465 0.009668 -0.095433 -0.018820 -1.00000 221.014 15.865 213.605 13.273 25.172 124.351 204.159 11.405 222.294 14.403 26.360 130.756 -15.4232 -0.0005 -0.0002 0.0004 19.3004 24.8257 57.0957 62.3977 71.6046 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 49.8995 58.1446 69.6174 95.0756 131.3168 147.8324 169.3044 173.8232 245.2263 262.6818 312.6831 367.9479 426.3177 432.2365 479.5117 496.2658 540.8482 541.1975 558.1486 584.8747 652.3547 657.3733 720.9468 759.8017 774.2679 793.6935 819.6321 831.1467 849.6226 872.1042 906.4616 917.9085 936.7020 976.6661 1000.7142 1008.0513 1009.9226 1054.8506 1091.0089 1106.3836 1134.4423 1156.8615 1192.2549 1232.3981 1273.7299 1289.4418 1350.7149 1404.7404 1425.3093 1463.0710 1480.8712 1493.5088 1514.7216 1550.1552 1554.5869 1573.4316 1641.9750 1666.0743 1687.0390 2612.9162 3147.1515 3173.3475 3177.8621 3188.6571 3203.0299 3209.8542 8.5482 13.0394 7.2053 13.6101 6.9860 5.9876 9.8773 4.3573 10.8589 4.7313 12.5186 14.0783 4.4955 4.4997 3.1464 7.3333 5.2761 7.2018 5.3531 6.4904 3.5459 7.5878 3.8074 2.9753 1.8114 4.8004 1.6005 5.5508 4.1260 5.3578 6.2462 4.9661 1.5211 1.4093 1.3433 2.4427 1.3804 2.7050 1.4415 2.1301 1.7643 1.2926 1.4031 2.1106 2.2818 1.6589 2.9404 4.3295 2.0515 2.1518 14.6249 14.3834 2.9109 4.5784 10.3457 14.0154 7.2145 5.4710 6.7321 1.0876 1.0896 1.0865 1.0894 1.0919 1.0970 1.0972 0.0125 0.0260 0.0206 0.0725 0.0710 0.0771 0.1668 0.0776 0.3847 0.1923 0.7211 1.1230 0.4814 0.4953 0.4263 1.0641 0.9093 1.2428 0.9825 1.3081 0.8891 1.9319 1.1660 1.0120 0.6398 1.7817 0.6335 2.2592 1.7548 2.4009 3.0239 2.4653 0.7863 0.7921 0.7926 1.4624 0.8295 1.7734 1.0110 1.5363 1.3378 1.0192 1.1751 1.8887 2.1812 1.6251 3.1607 5.0336 2.4555 2.7138 18.8963 18.9028 3.9350 6.4821 14.7313 20.4433 11.4602 8.9476 11.2889 4.3751 6.3586 6.4465 6.4822 6.5412 6.6309 6.6605 0.0228 0.1248 2.0376 0.3928 0.1707 1.9981 7.2564 6.3698 2.0365 1.0581 0.9583 1.7093 1.7850 3.1123 0.1594 20.5084 11.6142 4.8992 3.9444 34.2194 9.2269 16.3831 35.1510 18.9997 10.0063 9.5367 108.1174 2.0250 4.7802 10.8598 2.5011 3.8398 1.3713 0.0591 0.1566 12.1931 2.0452 0.9373 73.8514 9.2116 54.6206 6.5763 45.0377 1.5265 16.4151 16.3662 5.2950 21.1595 2.5193 0.1524 68.6735 47.2081 8.1343 227.6559 474.3696 401.9881 21.8527 5.9985 38.4882 103.8827 43.8920 2.5257 14.6783 26.4359 34.5177 29.7576 0.00 -0.10 0.19 -0.00 -0.07 0.10 -0.01 -0.03 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 0.09 0.01 -0.10 0.19 0.01 -0.14 0.27 -0.01 0.04 -0.13 0.01 -0.04 0.08 0.02 -0.12 0.27 -0.02 0.07 -0.22 -0.03 0.05 -0.18 -0.01 0.05 -0.14 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