Gaussian 16 05-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 182.95279999999997 0 1 AuxInfo=1/0/N:16,20,29,9,7,10,5,1,4,26,2,3,15,27,14;24/E:(1,2);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2;/rA:32nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHCHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s29;/rC:-4.0322,-.0824,.0641;-2.6644,-.0396,-.0002;-2.0666,1.2548,-.0038;-2.8329,2.4408,.069;-4.2401,2.3375,.1138;-4.5335,-1.0436,.1113;-2.1205,3.6627,.071;-4.8426,3.2399,.1418;-.7493,3.6611,.0042;-.0671,2.4331,-.0699;-2.6669,4.5989,.1238;-.1862,4.5857,.0043;1.0151,2.3906,-.1303;-.7144,1.2902,-.0718;-1.7402,-1.3615,-.006;-1.5993,-2.042,1.4494;-2.5761,-2.4363,1.758;-.8981,-2.8842,1.4538;-1.2838,-1.3365,2.2267;-2.0306,-2.3531,-1.2437;-1.3464,-3.2085,-1.2695;-3.045,-2.7621,-1.1439;-1.9849,-1.8543,-2.2182;-.4513,-.118,-.1855;-.426,-1.0196,-.2884;-4.8372,1.0944,.1066;-6.2149,.9927,.1843;-6.7064,1.8449,-.0291;-6.918,-.2218,-.175;-6.7134,-1.0198,.5439;-7.9891,-.0221,-.1444;-6.6608,-.5851,-1.179; NProcShared=12 Mem=24GB Chk=Quinoline_Me_6NHMe-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=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=300,8=10,18=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=300,8=10,18=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 Quinoline_Me_6NHMe-TS1 init DZ Add virtual bond connecting atoms H25 and H24 Dist= 1.72D+00. The following ModRedundant input section has been read: B 15 25 F B 24 25 F B 14 24 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3699 1.0851 1.4264 1.4258 1.613 1.4139 1.3544 1.4116 1.4144 1.0854 1.3791 1.3728 1.0853 1.4067 1.0826 1.0847 1.3134 1.4371 1.6129 1.6123 1.387 1.0977 1.0959 1.0961 1.0956 1.0983 1.0957 0.9078 1.3836 1.0067 1.4485 1.0934 1.09 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 119.4052 122.6202 117.955 116.5594 123.1365 120.2492 122.2854 116.2623 121.4508 118.719 116.8538 124.4197 119.5597 119.8282 120.6081 120.1311 119.4494 120.4193 119.2102 121.2316 119.5579 121.3996 121.3749 117.2254 120.9786 113.1147 113.8067 109.9757 116.6755 101.8258 99.5576 109.1167 112.5666 113.1699 106.9946 106.7367 107.9184 112.6948 109.0044 113.2782 106.7496 107.9638 106.7881 101.2692 119.9618 120.1963 119.8091 114.3334 122.0741 114.8476 110.9839 108.4461 112.9797 107.4013 108.4104 108.4421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 32 -177.4727 -0.1675 0.8799 178.1851 -1.4628 -179.3759 176.9125 -1.0007 0.6458 -179.7988 -176.742 2.8134 -76.2581 59.9483 170.6479 100.9515 -122.8421 -12.1425 -1.5801 179.3698 178.8872 -0.1629 -179.4327 0.1268 -178.2968 0.9827 0.6758 179.9553 0.0032 179.893 -178.9869 0.9028 0.4683 178.3896 179.7401 -2.3386 0.1851 179.9883 -179.7035 0.0997 179.611 -0.2307 -0.1955 179.9627 0.0737 -179.7744 66.5967 -174.7811 -52.0797 -68.2824 50.3399 173.0412 -175.4424 -56.8202 65.8812 175.9687 -65.7099 53.023 -49.4554 68.866 -172.4011 59.0365 177.3579 -63.9092 13.2783 -106.9117 133.0629 -164.9197 -19.0625 17.164 163.0212 68.8194 -173.4327 -53.1897 -145.4835 -27.7356 92.5074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00230 0.00231 0.00265 0.00364 0.01328 0.01519 0.01578 0.01873 0.01975 0.02016 0.02040 0.02116 0.02130 0.02168 0.02193 0.02255 0.02486 0.02539 0.02551 0.02804 0.04314 0.05028 0.05059 0.05551 0.05561 0.07155 0.07583 0.08379 0.10609 0.14672 0.15225 0.15920 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16016 0.16070 0.16115 0.16355 0.20230 0.21329 0.22103 0.22437 0.23010 0.23047 0.23281 0.23523 0.23867 0.24186 0.24937 0.26017 0.31405 0.33863 0.33880 0.33952 0.34115 0.34154 0.34163 0.34192 0.34419 0.34817 0.35353 0.35377 0.35448 0.35519 0.35738 0.36707 0.38578 0.39778 0.41155 0.42592 0.43519 0.45150 0.46380 0.47291 0.48886 0.49344 0.55637 0.60669 0.62774 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.21742425e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59664 2.05238 2.70254 2.69410 3.05071 2.68014 2.56360 2.66018 2.68110 2.05394 2.62513 2.59694 2.05325 2.66397 2.04833 2.05143 2.48552 2.71574 3.05262 3.05087 2.62099 2.07564 2.07220 2.07241 2.07165 2.07687 2.07149 1.71544 2.60199 1.90303 2.73372 2.06923 2.06159 2.07688 2.07156 2.14397 2.06764 2.03523 2.14777 2.09973 2.13261 2.03026 2.12030 2.07489 2.03476 2.17354 2.08595 2.09571 2.10151 2.09926 2.08277 2.10115 2.08227 2.11467 2.08623 2.12108 2.11469 2.04741 2.11505 1.97265 1.99125 1.91733 2.03630 1.77556 1.73697 1.90481 1.96581 1.97401 1.86746 1.86242 1.88361 1.96691 1.90358 1.97732 1.86246 1.88467 1.86266 1.77573 2.08394 2.09985 2.09917 2.01168 2.14714 2.01990 1.93917 1.89352 1.97234 1.87597 1.88868 1.89124 3.13920 -0.03478 -0.00701 3.10220 0.00537 -3.11324 -3.14083 0.02374 0.00566 -3.13093 -3.10450 0.04210 -1.33873 1.04206 2.97481 1.76933 -2.13307 -0.20032 -0.00261 3.13972 3.13373 -0.00713 -3.14072 0.00584 3.13702 0.00069 -0.00537 3.14148 0.00159 -3.14020 -3.13922 0.00217 -0.00194 3.11669 -3.13822 -0.01959 0.00504 -3.14088 -3.13635 0.00091 3.13189 -0.00672 -0.00545 3.13913 0.00125 -3.13747 1.15574 -3.05608 -0.91445 -1.20427 0.86710 3.00873 -3.07282 -1.00145 1.14018 3.06986 -1.14834 0.92339 -0.86143 1.20356 -3.00790 1.02979 3.09478 -1.11667 0.22529 -1.86877 2.32038 -2.89373 -0.24867 0.27104 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00003 0.00005 0.00004 0.00004 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 0.00005 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00025 -0.00026 -0.00024 -0.00025 0.00045 0.00049 0.00046 0.00044 0.00048 0.00045 0.00003 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 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-0.00002 -0.00012 -0.00009 -0.00002 -0.00001 0.00007 0.00008 0.00009 0.00011 0.00011 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00007 0.00004 0.00004 0.00001 0.00009 -0.00011 0.00011 -0.00008 0.00009 -0.00010 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00004 -0.00006 -0.00001 -0.00002 -0.00013 -0.00035 -0.00009 -0.00032 0.00058 0.00062 0.00059 0.00036 0.00040 0.00037 2.59667 2.05237 2.70249 2.69406 3.05070 2.68015 2.56362 2.66014 2.68112 2.05394 2.62515 2.59691 2.05325 2.66399 2.04833 2.05143 2.48549 2.71574 3.05262 3.05085 2.62099 2.07564 2.07219 2.07241 2.07165 2.07687 2.07149 1.71544 2.60200 1.90303 2.73375 2.06923 2.06158 2.07687 2.07155 2.14397 2.06766 2.03523 2.14773 2.09976 2.13261 2.03027 2.12030 2.07489 2.03475 2.17354 2.08599 2.09571 2.10148 2.09927 2.08276 2.10116 2.08227 2.11468 2.08622 2.12106 2.11470 2.04742 2.11505 1.97262 1.99130 1.91730 2.03631 1.77557 1.73697 1.90482 1.96581 1.97399 1.86747 1.86242 1.88361 1.96688 1.90360 1.97733 1.86246 1.88467 1.86266 1.77581 2.08395 2.09987 2.09914 2.01167 2.14707 2.01987 1.93918 1.89353 1.97230 1.87600 1.88869 1.89123 3.13932 -0.03474 -0.00696 3.10216 0.00532 -3.11326 -3.14095 0.02365 0.00564 -3.13094 -3.10443 0.04217 -1.33864 1.04216 2.97492 1.76932 -2.13305 -0.20030 -0.00262 3.13971 3.13370 -0.00715 -3.14076 0.00581 3.13706 0.00070 -0.00534 3.14149 0.00159 -3.14018 -3.13922 0.00220 -0.00192 3.11668 -3.13823 -0.01964 0.00510 -3.14084 -3.13632 0.00092 3.13197 -0.00682 -0.00534 3.13905 0.00134 -3.13757 1.15575 -3.05606 -0.91443 -1.20431 0.86708 3.00870 -3.07286 -1.00148 1.14014 3.06986 -1.14835 0.92341 -0.86143 1.20356 -3.00788 1.02981 3.09480 -1.11664 0.22523 -1.86878 2.32036 -2.89386 -0.24903 0.27095 2.91578 1.17845 -3.04610 -0.94846 -2.46203 -0.40339 1.69425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001124 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.680268e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3741 1.0861 1.4301 1.4257 1.6144 1.4183 1.3566 1.4077 1.4188 1.0869 1.3892 1.3742 1.0865 1.4097 1.0839 1.0856 1.3153 1.4371 1.6154 1.6145 1.387 1.0984 1.0966 1.0967 1.0963 1.099 1.0962 0.9078 1.3769 1.007 1.4466 1.095 1.0909 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.6918 122.8406 118.4671 116.6101 123.0582 120.3056 122.1894 116.3256 121.4844 118.8825 116.583 124.5345 119.5164 120.0751 120.4078 120.279 119.3337 120.3873 119.3055 121.1618 119.5322 121.5288 121.1629 117.3081 121.1832 113.0247 114.0902 109.8551 116.6717 101.7318 99.5212 109.1374 112.6324 113.1026 106.9977 106.7086 107.9227 112.6955 109.0669 113.2919 106.7111 107.9837 106.7225 101.7416 119.4012 120.3123 120.2733 115.2606 123.0218 115.7319 111.1065 108.491 113.007 107.4852 108.2135 108.3602 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 179.8628 -1.9925 -0.4018 177.7428 0.3078 -178.3758 -179.9563 1.3602 0.3242 -179.3892 -177.8747 2.4119 -76.7036 59.7055 170.4439 101.375 -122.216 -11.4775 -0.1496 179.8926 179.5492 -0.4086 -179.95 0.3343 179.738 0.0396 -0.3078 179.9938 0.0911 -179.9203 -179.864 0.1246 -0.1111 178.573 -179.8067 -1.1226 0.2887 -179.9593 -179.6998 0.0522 179.4438 -0.3848 -0.3123 179.8591 0.0719 -179.7638 66.2188 -175.1004 -52.394 -68.9997 49.6811 172.3875 -176.0599 -57.3791 65.3273 175.8899 -65.795 52.9065 -49.3565 68.9587 -172.3399 59.0027 177.3179 -63.9806 12.9083 -107.0726 132.948 -165.7985 -14.248 15.5294 167.08 67.487 -174.5641 -54.376 -141.0846 -23.1357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,29,9,7,10,5,1,4,26,2,3,15,27,14;24/E:(1,2);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2;/rA:32nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHCHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s29;/rC:-4.0322,-.0824,.0641;-2.6644,-.0396,-.0002;-2.0666,1.2548,-.0038;-2.8329,2.4408,.069;-4.2401,2.3375,.1138;-4.5335,-1.0436,.1113;-2.1205,3.6627,.071;-4.8426,3.2399,.1418;-.7493,3.6611,.0041;-.0671,2.4331,-.0699;-2.6669,4.5989,.1238;-.1862,4.5857,.0043;1.0151,2.3906,-.1303;-.7144,1.2902,-.0718;-1.7402,-1.3615,-.006;-1.5993,-2.042,1.4494;-2.5761,-2.4363,1.758;-.8981,-2.8842,1.4538;-1.2838,-1.3365,2.2267;-2.0306,-2.3531,-1.2437;-1.3464,-3.2085,-1.2695;-3.045,-2.7621,-1.1439;-1.9849,-1.8543,-2.2182;-.4513,-.118,-.1856;-.426,-1.0196,-.2884;-4.8372,1.0944,.1066;-6.2149,.9927,.1843;-6.7064,1.8449,-.0291;-6.918,-.2218,-.175;-6.7135,-1.0198,.5439;-7.9891,-.0221,-.1444;-6.6608,-.5851,-1.179; 0.000000 1.369933 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0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99653 0.67299 0.75995 0.72464 0.58758 0.50995 0.24500 0.23285 0.46694 0.00281 0.00484 0.00251 0.00905 0.01474 1.99692 0.68220 0.77035 0.76926 0.50176 0.50955 0.17776 0.15407 0.35841 0.00250 0.00663 0.00458 0.01046 0.00898 1.99655 0.68144 0.70098 0.77714 0.59159 0.38925 0.05795 0.18532 0.40698 0.00384 0.00909 0.00615 0.02024 0.01879 1.99659 0.68263 0.76783 0.75275 0.56352 0.43341 0.15256 0.08606 0.40070 0.00302 0.00948 0.00447 0.01152 0.01399 1.99644 0.66471 0.73302 0.73006 0.63607 0.48275 0.25918 0.22984 0.49406 0.00292 0.00434 0.00340 0.00983 0.01165 0.53140 0.34354 0.00300 0.00662 0.00289 1.99653 0.68520 0.76807 0.74732 0.53431 0.48693 0.19215 0.25742 0.40539 0.00273 0.00620 0.00297 0.01058 0.01295 0.52949 0.34182 0.00342 0.00576 0.00327 1.99657 0.67593 0.75986 0.74312 0.57089 0.52254 0.18724 0.24861 0.44028 0.00284 0.00515 0.00299 0.00984 0.01268 1.99627 0.68742 0.75650 0.73276 0.55696 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0.37590 0.03371 0.12211 0.36304 0.00393 0.01652 0.00736 0.01835 0.01494 1.99687 0.74492 0.77729 0.77567 1.00384 0.82568 0.35231 0.36483 0.71599 0.00288 0.00522 0.00405 0.00929 0.01019 0.51537 0.17337 0.00596 0.01008 0.00837 1.99623 0.65487 0.70707 0.65897 0.72840 0.55997 0.30726 0.22473 0.34167 0.00887 0.00254 0.01591 0.01009 0.00875 0.52916 0.31411 0.00227 0.00401 0.00452 0.52988 0.31655 0.00676 0.00174 0.00245 0.52802 0.32727 0.00223 0.00247 0.00606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C H H H -0.230374 0.046570 0.154708 0.121465 -0.258265 0.112546 -0.108738 0.116239 -0.178552 0.066502 0.146758 0.149847 0.158401 -0.519766 0.165536 -0.445132 0.095760 0.095230 0.093633 -0.463739 0.096836 0.094512 0.095630 0.229146 -0.054335 0.324626 -0.589045 0.286836 -0.225336 0.145929 0.142620 0.133954 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.352785 -0.351594 -0.337983 -0.304634 -0.263938 0.008765 0.056624 0.095807 0.156649 0.169538 1.342844 1.213878 1.526850 1.240352 1.438962 1.469787 1.442535 1.430062 1.174203 1.110722 5.976041036248D+02 -2.1855 4.8227 -0.6399 5.3334 -56.2945 -79.6675 -97.4838 -8.2970 3.0707 -0.5985 21.5208 -1.8522 -19.6685 -8.2970 3.0707 -0.5985 494.9136 -108.7131 -8.3761 230.2105 -15.9010 -23.6805 277.5338 -66.0681 -0.5864 4.7520 -4606.4592 -2146.5830 -321.8336 146.5035 155.0146 271.1093 -11.7204 13.7659 -12.0427 -1332.2180 -1262.2440 -504.0303 -36.2745 -3.3915 159.9546 Gaussian 16 05-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,29,9,7,10,5,1,4,26,2,3,15,27,14;24/E:(1,2);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2;/rA:32nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHCHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s29;/rC:-4.0356,-.078,.0304;-2.6627,-.036,-.0061;-2.063,1.2574,.0003;-2.8335,2.4472,.0487;-4.237,2.3472,.0887;-4.528,-1.0461,.0246;-2.1138,3.6699,.0521;-4.8374,3.2523,.1303;-.7403,3.6656,.008;-.0555,2.4346,-.0467;-2.6596,4.6087,.0897;-.1761,4.5912,.0107;1.0282,2.3894,-.0916;-.7078,1.2925,-.0488;-1.7408,-1.3613,-.0103;-1.6229,-2.0535,1.4444;-2.6072,-2.4416,1.7394;-.9282,-2.9019,1.453;-1.3114,-1.3543,2.2297;-2.0078,-2.3456,-1.2618;-1.3218,-3.2005,-1.2814;-3.0238,-2.7575,-1.1843;-1.9458,-1.8396,-2.2322;-.4426,-.1155,-.1613;-.422,-1.0169,-.2665;-4.8465,1.0989,.0813;-6.2178,.9955,.1499;-6.7229,1.8455,-.0411;-6.9304,-.2334,-.1232;-6.7217,-.9886,.6418;-8.0011,-.026,-.0955;-6.6862,-.6625,-1.1051; NProcShared=12 Mem=24GB OldChk=Quinoline_Me_6NHMe-TS1_init_DZ.chk Chk=Quinoline_Me_6NHMe-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Quinoline_Me_6NHMe-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me_6NHMe-TS1_DZ.chk" 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3741 1.0861 1.4301 1.4257 1.6144 1.4183 1.3566 1.4077 1.4188 1.0869 1.3892 1.3742 1.0865 1.4097 1.0839 1.0856 1.3153 1.4371 1.6154 1.6145 1.387 1.0984 1.0966 1.0967 1.0963 1.099 1.0962 0.9078 1.3769 1.007 1.4466 1.095 1.0909 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.6918 122.8406 118.4671 116.6101 123.0582 120.3056 122.1894 116.3256 121.4844 118.8825 116.583 124.5345 119.5164 120.0751 120.4078 120.279 119.3337 120.3873 119.3055 121.1618 119.5322 121.5288 121.1629 117.3081 121.1832 113.0247 114.0902 109.8551 116.6717 101.7318 99.5212 109.1374 112.6324 113.1026 106.9977 106.7086 107.9227 112.6955 109.0669 113.2919 106.7111 107.9837 106.7225 101.7416 119.4012 120.3123 120.2733 115.2606 123.0218 115.7319 111.1065 108.491 113.007 107.4852 108.2135 108.3602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 32 179.8628 -1.9925 -0.4018 177.7428 0.3078 -178.3758 -179.9563 1.3602 0.3242 -179.3892 -177.8747 2.4119 -76.7036 59.7055 170.4439 101.375 -122.216 -11.4775 -0.1496 179.8926 179.5492 -0.4086 -179.95 0.3343 179.738 0.0396 -0.3078 179.9938 0.0911 -179.9203 -179.864 0.1246 -0.1111 178.573 -179.8067 -1.1226 0.2887 -179.9593 -179.6998 0.0522 179.4438 -0.3848 -0.3123 179.8591 0.0719 -179.7638 66.2188 -175.1004 -52.394 -68.9997 49.6811 172.3875 -176.0599 -57.3791 65.3273 175.8899 -65.795 52.9065 -49.3565 68.9587 -172.3399 59.0027 177.3179 -63.9806 12.9083 -107.0726 132.948 -165.7985 -14.248 15.5294 167.08 67.487 -174.5641 -54.376 -141.0846 -23.1357 97.0524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01970 0.00052 0.00176 0.00187 0.00221 0.00348 0.01031 0.01338 0.01486 0.01510 0.01611 0.01778 0.01853 0.02136 0.02222 0.02274 0.02402 0.02509 0.02677 0.02976 0.03037 0.03223 0.03600 0.03659 0.03933 0.03976 0.04103 0.04364 0.06343 0.06421 0.06731 0.07155 0.07811 0.10814 0.10967 0.11136 0.11174 0.11776 0.11812 0.12015 0.12292 0.12448 0.12719 0.13085 0.13368 0.13686 0.16144 0.17266 0.17760 0.18110 0.18195 0.18529 0.19449 0.19975 0.20246 0.20690 0.21163 0.22226 0.22382 0.23907 0.25213 0.27193 0.30204 0.32206 0.32791 0.33426 0.33576 0.33732 0.33889 0.33959 0.34243 0.34324 0.35283 0.36092 0.36399 0.36660 0.36756 0.37111 0.38168 0.38973 0.39871 0.42197 0.44520 0.45256 0.48562 0.51304 0.51463 0.53498 0.56287 0.61647 2.585768667e-09 0.00000000e+00 Linear search 1 2 0.00038915 0.00000010 0.00000005 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59672 2.05236 2.70208 2.69434 3.04833 2.68039 2.56452 2.66060 2.68120 2.05403 2.62451 2.59622 2.05329 2.66482 2.04844 2.05186 2.48517 2.76806 3.05067 3.04902 2.63882 2.07536 2.07206 2.07222 2.07144 2.07676 2.07117 1.68514 2.60291 1.90311 2.73382 2.06923 2.06161 2.07697 2.07213 2.14339 2.06766 2.03767 2.14454 2.10035 2.12963 2.03130 2.12224 2.07606 2.03527 2.17186 2.08562 2.09634 2.10122 2.09824 2.08294 2.10200 2.08172 2.11490 2.08656 2.11845 2.11803 2.04670 2.11082 1.97530 1.99599 1.91928 2.03947 1.77350 1.72306 1.90279 1.96687 1.97346 1.86793 1.86262 1.88448 1.96820 1.90103 1.97766 1.86204 1.88575 1.86280 1.75257 2.08327 2.10018 2.09950 2.01050 2.14598 2.01885 1.93904 1.89358 1.97263 1.87582 1.88860 1.89125 3.13919 -0.04026 -0.00790 3.09584 0.00579 -3.11240 -3.14128 0.02372 0.00631 -3.12953 -3.09844 0.04890 -1.37181 1.02206 2.94154 1.73061 -2.15871 -0.23923 -0.00258 3.13965 3.13297 -0.00798 -3.14083 0.00648 3.13667 0.00017 -0.00561 3.14108 0.00177 -3.14016 -3.13914 0.00211 -0.00163 3.11657 -3.13807 -0.01988 0.00567 -3.14088 -3.13558 0.00105 3.13074 -0.00761 -0.00598 3.13887 0.00150 -3.13697 1.16152 -3.05040 -0.90721 -1.21264 0.85863 3.00182 -3.06475 -0.99348 1.14971 3.06522 -1.15438 0.91602 -0.85267 1.21091 -3.00188 1.02910 3.09268 -1.12011 0.26736 -1.82953 2.36148 -2.89045 -0.25311 0.27477 2.91211 1.18061 -3.04420 -0.94629 -2.46742 -0.40905 1.68885 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 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-0.00011 -0.00011 -0.00065 -0.00068 -0.00066 0.00008 -0.00011 0.00009 -0.00010 0.00001 0.00000 0.00001 -0.00018 -0.00019 -0.00018 2.59672 2.05236 2.70208 2.69435 3.04834 2.68039 2.56451 2.66059 2.68120 2.05403 2.62451 2.59622 2.05329 2.66481 2.04844 2.05186 2.48517 2.76778 3.05067 3.04903 2.63876 2.07536 2.07206 2.07222 2.07145 2.07676 2.07118 1.68523 2.60292 1.90311 2.73383 2.06922 2.06161 2.07697 2.07212 2.14340 2.06766 2.03765 2.14453 2.10038 2.12964 2.03131 2.12223 2.07606 2.03527 2.17186 2.08562 2.09634 2.10122 2.09825 2.08294 2.10200 2.08172 2.11490 2.08656 2.11846 2.11802 2.04670 2.11084 1.97534 1.99595 1.91927 2.03944 1.77347 1.72314 1.90280 1.96686 1.97348 1.86792 1.86261 1.88448 1.96819 1.90104 1.97766 1.86205 1.88575 1.86280 1.75260 2.08327 2.10018 2.09950 2.01047 2.14596 2.01882 1.93903 1.89358 1.97263 1.87582 1.88860 1.89126 3.13919 -0.04015 -0.00787 3.09598 0.00577 -3.11240 -3.14128 0.02373 0.00630 -3.12958 -3.09856 0.04875 -1.37130 1.02252 2.94206 1.73123 -2.15813 -0.23859 -0.00259 3.13964 3.13299 -0.00797 -3.14082 0.00646 3.13668 0.00020 -0.00560 3.14110 0.00177 -3.14015 -3.13915 0.00211 -0.00163 3.11655 -3.13807 -0.01989 0.00566 -3.14088 -3.13560 0.00105 3.13076 -0.00759 -0.00597 3.13886 0.00150 -3.13698 1.16139 -3.05054 -0.90735 -1.21271 0.85854 3.00173 -3.06489 -0.99363 1.14956 3.06512 -1.15447 0.91593 -0.85280 1.21080 -3.00198 1.02897 3.09257 -1.12021 0.26671 -1.83020 2.36082 -2.89037 -0.25322 0.27486 2.91201 1.18063 -3.04420 -0.94628 -2.46760 -0.40924 1.68868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.001433 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.366231e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3741 1.0861 1.4299 1.4258 1.6131 1.4184 1.3571 1.4079 1.4188 1.0869 1.3888 1.3739 1.0866 1.4102 1.084 1.0858 1.3151 1.4648 1.6143 1.6135 1.3964 1.0982 1.0965 1.0966 1.0962 1.099 1.096 0.8917 1.3774 1.0071 1.4467 1.095 1.091 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.724 122.8071 118.4681 116.7497 122.8733 120.3414 122.0188 116.3847 121.5956 118.9494 116.6122 124.4384 119.497 120.1113 120.391 120.2205 119.3438 120.4357 119.2736 121.1746 119.5512 121.3782 121.3544 117.2672 120.9413 113.1764 114.3618 109.9665 116.8528 101.6143 98.724 109.0217 112.6933 113.0709 107.0245 106.7201 107.9725 112.7697 108.9209 113.3115 106.6873 108.0458 106.7307 100.4149 119.3623 120.3314 120.2926 115.193 122.9558 115.6717 111.0986 108.4941 113.0232 107.4768 108.209 108.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 179.8622 -2.3068 -0.4524 177.3786 0.3315 -178.3272 -179.9823 1.359 0.3616 -179.3091 -177.5276 2.8016 -78.599 58.5596 168.5375 99.1567 -123.6847 -13.7067 -0.1477 179.8888 179.5061 -0.4575 -179.9563 0.3714 179.7178 0.01 -0.3217 179.9705 0.1016 -179.9177 -179.8598 0.121 -0.0932 178.5661 -179.7983 -1.1391 0.325 -179.9592 -179.6556 0.0603 179.378 -0.4357 -0.3425 179.8438 0.0858 -179.7353 66.55 -174.7749 -51.9794 -69.4792 49.196 171.9914 -175.5973 -56.9221 65.8733 175.6244 -66.1408 52.4842 -48.8546 69.3802 -171.9948 58.9629 177.1976 -64.1773 15.3185 -104.8242 135.3029 -165.6108 -14.502 15.743 166.8518 67.6442 -174.4198 -54.2187 -141.3729 -23.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0.000000 1.374084 0.000000 2.382336 1.425659 0.000000 2.796825 2.489633 1.418269 0.000000 2.434255 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99653 0.67299 0.75995 0.72464 0.58758 0.50995 0.24500 0.23285 0.46694 0.00281 0.00484 0.00251 0.00905 0.01474 1.99692 0.68220 0.77035 0.76926 0.50176 0.50955 0.17776 0.15407 0.35841 0.00250 0.00663 0.00458 0.01046 0.00898 1.99655 0.68144 0.70098 0.77714 0.59159 0.38925 0.05795 0.18532 0.40698 0.00384 0.00909 0.00615 0.02024 0.01879 1.99659 0.68263 0.76783 0.75275 0.56352 0.43341 0.15256 0.08606 0.40070 0.00302 0.00948 0.00447 0.01152 0.01399 1.99644 0.66471 0.73302 0.73006 0.63607 0.48275 0.25918 0.22984 0.49406 0.00292 0.00434 0.00340 0.00983 0.01165 0.53140 0.34354 0.00300 0.00662 0.00289 1.99653 0.68520 0.76807 0.74732 0.53431 0.48693 0.19215 0.25742 0.40539 0.00273 0.00620 0.00297 0.01058 0.01295 0.52949 0.34182 0.00342 0.00576 0.00327 1.99657 0.67593 0.75986 0.74312 0.57089 0.52254 0.18724 0.24861 0.44028 0.00284 0.00515 0.00299 0.00984 0.01268 1.99627 0.68742 0.75650 0.73276 0.55696 0.41877 0.22173 0.13022 0.37866 0.00354 0.00315 0.01039 0.02108 0.01606 0.53058 0.31072 0.00328 0.00625 0.00241 0.52991 0.30810 0.00337 0.00610 0.00266 0.53320 0.29689 0.00776 0.00129 0.00245 1.99759 0.78343 0.83589 0.90617 0.72159 0.91047 0.35289 0.44631 0.52794 0.00318 0.00748 0.00606 0.01269 0.00807 1.99677 0.51597 0.37060 0.54274 0.58886 0.31648 0.11303 0.14077 0.18906 0.01697 0.00627 0.01324 0.00897 0.01474 1.99660 0.64491 0.68085 0.69225 0.72710 0.62080 0.34459 0.33720 0.37730 0.00476 0.00265 0.00563 0.00295 0.00753 0.52116 0.37098 0.00570 0.00305 0.00335 0.52381 0.36910 0.00404 0.00491 0.00291 0.52376 0.37070 0.00269 0.00429 0.00493 1.99658 0.64375 0.68100 0.70324 0.71594 0.62862 0.34847 0.35048 0.37207 0.00784 0.00050 0.00445 0.00335 0.00747 0.52370 0.36762 0.00410 0.00504 0.00271 0.52107 0.37228 0.00590 0.00328 0.00295 0.52382 0.36869 0.00240 0.00362 0.00585 0.41340 0.32955 0.00162 0.02516 0.00113 0.55300 0.49126 0.00271 0.00605 0.00132 1.99653 0.68944 0.70047 0.78768 0.54538 0.37590 0.03371 0.12211 0.36304 0.00393 0.01652 0.00736 0.01835 0.01494 1.99687 0.74492 0.77729 0.77567 1.00384 0.82568 0.35231 0.36483 0.71599 0.00288 0.00522 0.00405 0.00929 0.01019 0.51537 0.17337 0.00596 0.01008 0.00837 1.99623 0.65487 0.70707 0.65897 0.72840 0.55997 0.30726 0.22473 0.34167 0.00887 0.00254 0.01591 0.01009 0.00875 0.52916 0.31411 0.00227 0.00401 0.00452 0.52988 0.31655 0.00676 0.00174 0.00245 0.52802 0.32727 0.00223 0.00247 0.00606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C H H H -0.230374 0.046570 0.154707 0.121465 -0.258265 0.112545 -0.108738 0.116239 -0.178551 0.066502 0.146758 0.149847 0.158401 -0.519767 0.165535 -0.445132 0.095760 0.095230 0.093633 -0.463739 0.096836 0.094512 0.095630 0.229146 -0.054335 0.324627 -0.589045 0.286836 -0.225336 0.145929 0.142620 0.133954 0.00000 -2.1855 4.8227 -0.6399 5.3334 -56.2945 -79.6675 -97.4838 -8.2970 3.0707 -0.5985 21.5208 -1.8522 -19.6685 -8.2970 3.0707 -0.5985 494.9134 -108.7130 -8.3761 230.2105 -15.9010 -23.6805 277.5338 -66.0681 -0.5864 4.7520 -4606.4584 -2146.5827 -321.8336 146.5034 155.0146 271.1094 -11.7204 13.7659 -12.0427 -1332.2179 -1262.2439 -504.0303 -36.2745 -3.3915 159.9546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1934261696. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.31D-14 1.01D-09 XBig12= 9.38D-02 8.88D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.01D-09 XBig12= 2.12D-02 3.14D-02. 93 vectors produced by pass 2 Test12= 1.31D-14 1.01D-09 XBig12= 3.18D-04 3.97D-03. 93 vectors produced by pass 3 Test12= 1.31D-14 1.01D-09 XBig12= 2.27D-06 2.15D-04. 93 vectors produced by pass 4 Test12= 1.31D-14 1.01D-09 XBig12= 1.47D-08 1.47D-05. 93 vectors produced by pass 5 Test12= 1.31D-14 1.01D-09 XBig12= 6.64D-11 8.41D-07. 80 vectors produced by pass 6 Test12= 1.31D-14 1.01D-09 XBig12= 2.71D-13 4.13D-08. 18 vectors produced by pass 7 Test12= 1.31D-14 1.01D-09 XBig12= 1.10D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 656 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 236.705 23.895 211.926 -3.812 1.867 95.854 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 6 6 6 6 6 1 6 1 6 6 1 1 1 7 5 6 1 1 1 6 1 1 1 1 1 6 7 1 6 1 1 1 -0.000021185 0.000005971 -0.000000794 0.000026666 0.000022187 0.000001113 -0.000022123 -0.000016809 0.000004654 -0.000010519 -0.000005852 -0.000001818 0.000011540 0.000013401 0.000004875 0.000002105 0.000000545 0.000005147 0.000015680 0.000007596 -0.000001810 -0.000002468 -0.000002558 -0.000000845 -0.000015239 0.000012075 0.000004486 -0.000005117 -0.000028491 -0.000013591 -0.000001343 -0.000001274 -0.000000405 0.000001287 -0.000001429 -0.000000958 0.000000707 0.000002355 0.000002032 0.000372961 -0.001857732 -0.000150580 0.000122461 0.000016595 -0.000035837 -0.000001943 0.000000353 0.000002233 0.000001086 0.000000433 -0.000000139 0.000000248 0.000000072 0.000000207 0.000000788 0.000000817 -0.000001470 -0.000000012 0.000002673 0.000003324 0.000000379 0.000000693 0.000001529 0.000000465 -0.000000546 -0.000000655 -0.000000840 -0.000001309 -0.000000276 -0.000342490 0.001867444 0.000148412 -0.000139236 -0.000016557 0.000025034 0.000016362 -0.000026489 -0.000005628 -0.000007292 0.000013112 0.000003422 -0.000000394 -0.000002438 0.000003564 -0.000003511 -0.000007775 0.000001622 -0.000000531 0.000001530 0.000001710 0.000000933 0.000000568 -0.000000849 0.000000577 0.000000836 0.000002293 0.001867444 0.000275428 8 -601.673116199 PT2986S 2021-05-06T00:06:58.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 26 27 29 C C C C C C C C N B C C C N C -0.117828 0.046570 0.154707 0.121465 -0.142026 0.038020 -0.028704 0.224903 -0.290621 0.111200 -0.160510 -0.176761 0.324627 -0.302209 0.197167 0.00000 -10.32242 -10.32031 -10.31418 -10.31198 -10.29002 -10.28650 -10.27632 -10.23614 -10.23445 -6.80474 -1.06753 -1.03784 -0.94008 -0.91245 -0.85169 -0.84083 -0.78551 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3.01078 3.04481 3.06501 3.10584 3.11371 3.13669 3.18033 3.24168 3.27437 3.30691 3.33041 3.33251 3.34049 3.36321 3.42332 3.46971 3.48547 3.52761 3.54002 3.56580 3.57726 3.59166 3.60126 3.65532 3.80316 3.87932 4.11779 50 51 52 53 54 55 56 57 58 59 O|O|O|O|O|V|V|V|V|V -0.35419 -0.35247 -0.33848 -0.30460 -0.26358 0.00992 0.05747 0.09616 0.15594 0.16978 0.00863 0.00456 -0.00603 0.00136 -0.00062 -0.00005 0.00055 0.00046 0.02374 0.03351 -0.01638 -0.00856 0.01179 -0.00235 -0.00041 0.00138 -0.00321 -0.00153 -0.05105 -0.09055 -0.05671 -0.02113 0.04832 0.00946 -0.00577 0.00750 0.00394 -0.00634 -0.03735 0.06350 0.07949 0.02466 -0.03466 -0.01034 0.00300 -0.00492 -0.00688 0.00474 0.00553 0.02882 0.01122 -0.00543 -0.00315 0.33628 -0.06555 0.17733 0.20258 -0.09290 -0.03782 -0.10370 -0.03728 -0.01761 0.04991 0.00214 0.01303 -0.01473 0.02767 -0.00846 -0.17075 -0.04022 -0.01855 -0.00061 0.02789 -0.00053 0.01513 -0.03023 0.01029 0.04909 0.00771 0.11890 0.00843 -0.00216 -0.00023 -0.00401 0.00320 0.00179 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99653 0.67296 0.75981 0.72464 0.58778 0.50929 0.24439 0.23324 0.46725 0.00281 0.00486 0.00252 0.00906 0.01472 1.99693 0.68189 0.77007 0.76922 0.50318 0.50932 0.17739 0.15430 0.35919 0.00250 0.00664 0.00455 0.01038 0.00902 1.99655 0.68124 0.70184 0.77585 0.59157 0.38950 0.05744 0.18587 0.40769 0.00383 0.00907 0.00611 0.02011 0.01896 1.99659 0.68259 0.76754 0.75298 0.56343 0.43356 0.15179 0.08703 0.40078 0.00302 0.00943 0.00450 0.01154 0.01396 1.99644 0.66481 0.73324 0.73012 0.63549 0.48284 0.25904 0.22974 0.49363 0.00292 0.00435 0.00341 0.00982 0.01166 0.53143 0.34407 0.00300 0.00662 0.00290 1.99652 0.68504 0.76819 0.74690 0.53500 0.48694 0.19229 0.25733 0.40609 0.00272 0.00619 0.00297 0.01056 0.01297 0.52953 0.34209 0.00341 0.00577 0.00327 1.99657 0.67597 0.76001 0.74306 0.57057 0.52224 0.18730 0.24830 0.44028 0.00284 0.00516 0.00298 0.00985 0.01268 1.99627 0.68731 0.75599 0.73307 0.55670 0.41983 0.22172 0.13169 0.37944 0.00353 0.00312 0.01034 0.02127 0.01603 0.53064 0.31150 0.00329 0.00624 0.00242 0.53001 0.30910 0.00337 0.00610 0.00266 0.53351 0.29893 0.00775 0.00129 0.00245 1.99761 0.78399 0.83503 0.90827 0.71672 0.91145 0.35249 0.44961 0.52519 0.00322 0.00740 0.00616 0.01269 0.00801 1.99677 0.51741 0.36530 0.54480 0.58872 0.32186 0.11446 0.14047 0.18798 0.01680 0.00669 0.01328 0.00906 0.01468 1.99661 0.64486 0.68162 0.69209 0.72773 0.62005 0.34531 0.33665 0.37575 0.00451 0.00288 0.00563 0.00288 0.00755 0.52098 0.36924 0.00566 0.00303 0.00342 0.52376 0.36824 0.00405 0.00490 0.00291 0.52360 0.36918 0.00272 0.00435 0.00484 1.99658 0.64348 0.68166 0.70439 0.71525 0.62936 0.34986 0.35125 0.37046 0.00791 0.00052 0.00434 0.00331 0.00747 0.52362 0.36639 0.00412 0.00504 0.00269 0.52086 0.37052 0.00589 0.00331 0.00295 0.52368 0.36692 0.00239 0.00358 0.00589 0.41713 0.33615 0.00158 0.02432 0.00114 0.55307 0.47748 0.00266 0.00623 0.00141 1.99653 0.68934 0.70028 0.78757 0.54601 0.37602 0.03401 0.12253 0.36335 0.00393 0.01650 0.00736 0.01834 0.01494 1.99688 0.74503 0.77717 0.77555 1.00368 0.82587 0.35253 0.36459 0.71585 0.00290 0.00523 0.00408 0.00931 0.01015 0.51542 0.17356 0.00596 0.01010 0.00836 1.99623 0.65486 0.70709 0.65943 0.72783 0.55997 0.30738 0.22554 0.34091 0.00896 0.00256 0.01582 0.01011 0.00872 0.52921 0.31432 0.00226 0.00405 0.00448 0.52989 0.31665 0.00676 0.00174 0.00244 0.52804 0.32764 0.00224 0.00244 0.00608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C H H H -0.229862 0.045436 0.154372 0.121252 -0.257511 0.111983 -0.109715 0.115936 -0.177825 0.063663 0.145914 0.148753 0.156070 -0.517821 0.161739 -0.444113 0.097678 0.096142 0.095305 -0.465834 0.098137 0.096470 0.097543 0.219676 -0.040848 0.323321 -0.588803 0.286607 -0.225420 0.145674 0.142515 0.133566 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.354188 -0.352469 -0.338484 -0.304605 -0.263581 0.009919 0.057471 0.096162 0.155936 0.169782 1.350420 1.209320 1.559409 1.238788 1.438972 1.467244 1.442893 1.429413 1.171859 1.092062 5.976096314075D+02 -2.1958 4.5712 -0.6600 5.1140 -56.5742 -79.6776 -97.3536 -8.0307 3.1464 -0.5029 21.2943 -1.8091 -19.4852 -8.0307 3.1464 -0.5029 497.3223 -110.6645 -8.8538 230.1075 -16.6036 -24.4179 277.2975 -66.4736 -0.1870 4.7503 -4627.1617 -2148.9094 -319.9500 148.8770 156.0192 274.5289 -14.4191 9.4050 -16.5427 -1332.7434 -1262.1820 -502.8349 -37.6673 -5.9923 160.9537 Gaussian 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,29,9,7,10,5,1,4,26,2,3,15,27,14;24/E:(1,2);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2;/rA:32nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHCHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s29;/rC:-4.0378,-.0777,.0208;-2.6648,-.0353,-.013;-2.0621,1.2568,.0018;-2.8336,2.4458,.0566;-4.2374,2.3462,.0944;-4.5306,-1.0455,.0085;-2.1154,3.6694,.0684;-4.8371,3.2515,.1411;-.7422,3.6656,.0259;-.0576,2.4344,-.0366;-2.6622,4.6074,.1112;-.178,4.5912,.0349;1.0264,2.3919,-.0816;-.7063,1.2905,-.0464;-1.7476,-1.3622,-.0157;-1.5924,-2.0304,1.4457;-2.5689,-2.4155,1.7687;-.8954,-2.8768,1.452;-1.2655,-1.3171,2.2118;-2.0298,-2.3638,-1.2488;-1.342,-3.2172,-1.2682;-3.0429,-2.7774,-1.1473;-1.9867,-1.8708,-2.2267;-.4497,-.1449,-.1861;-.4251,-1.0271,-.3134;-4.8481,1.099,.0781;-6.2201,.9962,.1447;-6.7234,1.8477,-.0447;-6.9323,-.2299,-.1422;-6.7263,-.9921,.6165;-8.003,-.0224,-.1159;-6.6851,-.6502,-1.1272; Quinoline_Me_6NHMe-TS1 DZ 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3741 1.0861 1.4299 1.4258 1.6131 1.4184 1.3571 1.4079 1.4188 1.0869 1.3888 1.3739 1.0866 1.4102 1.084 1.0858 1.3151 1.4648 1.6143 1.6135 1.3964 1.0982 1.0965 1.0966 1.0962 1.099 1.096 0.8917 1.3774 1.0071 1.4467 1.095 1.091 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.724 122.8071 118.4681 116.7497 122.8733 120.3414 122.0188 116.3847 121.5956 118.9494 116.6122 124.4384 119.497 120.1113 120.391 120.2205 119.3438 120.4357 119.2736 121.1746 119.5512 121.3782 121.3544 117.2672 120.9413 113.1764 114.3618 109.9665 116.8528 101.6143 98.724 109.0217 112.6933 113.0709 107.0245 106.7201 107.9725 112.7697 108.9209 113.3115 106.6873 108.0458 106.7307 100.4149 119.3623 120.3314 120.2926 115.193 122.9558 115.6717 111.0986 108.4941 113.0232 107.4768 108.209 108.3608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 32 179.8622 -2.3068 -0.4524 177.3786 0.3315 -178.3272 -179.9823 1.359 0.3616 -179.3091 -177.5276 2.8016 -78.599 58.5596 168.5375 99.1567 -123.6847 -13.7067 -0.1477 179.8888 179.5061 -0.4575 -179.9563 0.3714 179.7178 0.01 -0.3217 179.9705 0.1016 -179.9177 -179.8598 0.121 -0.0932 178.5661 -179.7983 -1.1391 0.325 -179.9592 -179.6556 0.0603 179.378 -0.4357 -0.3425 179.8438 0.0858 -179.7353 66.55 -174.7749 -51.9794 -69.4792 49.196 171.9914 -175.5973 -56.9221 65.8733 175.6244 -66.1408 52.4842 -48.8546 69.3802 -171.9948 58.9629 177.1976 -64.1773 15.3185 -104.8242 135.3029 -165.6108 -14.502 15.743 166.8518 67.6442 -174.4198 -54.2187 -141.3729 -23.437 96.7642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01860 0.00051 0.00182 0.00188 0.00219 0.00355 0.01027 0.01316 0.01488 0.01508 0.01608 0.01777 0.01851 0.02138 0.02197 0.02243 0.02406 0.02514 0.02677 0.02978 0.03044 0.03226 0.03597 0.03667 0.03923 0.03997 0.04107 0.04421 0.06344 0.06426 0.06619 0.07029 0.07818 0.10826 0.10984 0.11110 0.11132 0.11773 0.11799 0.12010 0.12294 0.12446 0.12714 0.13109 0.13369 0.13657 0.16055 0.17120 0.17644 0.18108 0.18194 0.18420 0.19455 0.19965 0.20279 0.20713 0.21155 0.22193 0.22438 0.23960 0.25210 0.27119 0.29788 0.32149 0.32774 0.33459 0.33595 0.33760 0.33924 0.33963 0.34260 0.34354 0.35278 0.36027 0.36369 0.36606 0.36751 0.37087 0.37929 0.38966 0.39858 0.42177 0.44475 0.45245 0.48539 0.50923 0.51356 0.53458 0.55782 0.60480 R18 R28 A44 R21 A31 1 0.80214 -0.38928 -0.24070 0.18893 -0.10599 D51 D55 A5 D50 D59 Angle between quadratic step and forces= 86.73 degrees. 1 2 0.00040357 0.00000011 0.00000005 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59672 2.05236 2.70208 2.69434 3.04833 2.68039 2.56452 2.66060 2.68120 2.05403 2.62451 2.59622 2.05329 2.66482 2.04844 2.05186 2.48517 2.76806 3.05067 3.04902 2.63882 2.07536 2.07206 2.07222 2.07144 2.07676 2.07117 1.68514 2.60291 1.90311 2.73382 2.06923 2.06161 2.07697 2.07213 2.14339 2.06766 2.03767 2.14454 2.10035 2.12963 2.03130 2.12224 2.07606 2.03527 2.17186 2.08562 2.09634 2.10122 2.09824 2.08294 2.10200 2.08172 2.11490 2.08656 2.11845 2.11803 2.04670 2.11082 1.97530 1.99599 1.91928 2.03947 1.77350 1.72306 1.90279 1.96687 1.97346 1.86793 1.86262 1.88448 1.96820 1.90103 1.97766 1.86204 1.88575 1.86280 1.75257 2.08327 2.10018 2.09950 2.01050 2.14598 2.01885 1.93904 1.89358 1.97263 1.87582 1.88860 1.89125 3.13919 -0.04026 -0.00790 3.09584 0.00579 -3.11240 -3.14128 0.02372 0.00631 -3.12953 -3.09844 0.04890 -1.37181 1.02206 2.94154 1.73061 -2.15871 -0.23923 -0.00258 3.13965 3.13297 -0.00798 -3.14083 0.00648 3.13667 0.00017 -0.00561 3.14108 0.00177 -3.14016 -3.13914 0.00211 -0.00163 3.11657 -3.13807 -0.01988 0.00567 -3.14088 -3.13558 0.00105 3.13074 -0.00761 -0.00598 3.13887 0.00150 -3.13697 1.16152 -3.05040 -0.90721 -1.21264 0.85863 3.00182 -3.06475 -0.99348 1.14971 3.06522 -1.15438 0.91602 -0.85267 1.21091 -3.00188 1.02910 3.09268 -1.12011 0.26736 -1.82953 2.36148 -2.89045 -0.25311 0.27477 2.91211 1.18061 -3.04420 -0.94629 -2.46742 -0.40905 1.68885 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 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 -0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00003 0.00014 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00013 -0.00016 0.00053 0.00047 0.00055 0.00064 0.00059 0.00066 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00014 -0.00015 -0.00014 -0.00008 -0.00009 -0.00008 -0.00015 -0.00016 -0.00016 -0.00010 -0.00009 -0.00008 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00067 -0.00069 -0.00068 0.00007 -0.00011 0.00008 -0.00010 0.00001 0.00000 0.00001 -0.00017 -0.00018 -0.00017 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 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 -0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00003 0.00014 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00013 -0.00016 0.00053 0.00047 0.00055 0.00064 0.00059 0.00066 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00014 -0.00015 -0.00014 -0.00008 -0.00009 -0.00008 -0.00015 -0.00016 -0.00016 -0.00010 -0.00009 -0.00008 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00067 -0.00069 -0.00068 0.00007 -0.00011 0.00008 -0.00010 0.00001 0.00000 0.00001 -0.00017 -0.00018 -0.00017 2.59672 2.05236 2.70208 2.69435 3.04835 2.68039 2.56451 2.66059 2.68120 2.05403 2.62451 2.59622 2.05329 2.66481 2.04844 2.05186 2.48517 2.76775 3.05067 3.04903 2.63875 2.07536 2.07206 2.07222 2.07145 2.07676 2.07118 1.68523 2.60292 1.90311 2.73383 2.06922 2.06161 2.07697 2.07212 2.14340 2.06766 2.03765 2.14453 2.10038 2.12964 2.03131 2.12223 2.07606 2.03527 2.17186 2.08562 2.09634 2.10122 2.09825 2.08294 2.10200 2.08172 2.11490 2.08656 2.11846 2.11802 2.04670 2.11084 1.97534 1.99595 1.91926 2.03943 1.77348 1.72314 1.90280 1.96686 1.97348 1.86792 1.86261 1.88448 1.96819 1.90104 1.97766 1.86205 1.88575 1.86280 1.75261 2.08327 2.10018 2.09950 2.01047 2.14596 2.01882 1.93903 1.89358 1.97263 1.87582 1.88860 1.89126 3.13919 -0.04014 -0.00787 3.09598 0.00577 -3.11240 -3.14128 0.02373 0.00630 -3.12958 -3.09857 0.04874 -1.37128 1.02253 2.94208 1.73126 -2.15811 -0.23856 -0.00259 3.13964 3.13300 -0.00796 -3.14082 0.00646 3.13668 0.00020 -0.00560 3.14110 0.00177 -3.14015 -3.13915 0.00211 -0.00164 3.11655 -3.13807 -0.01989 0.00566 -3.14088 -3.13560 0.00105 3.13076 -0.00759 -0.00597 3.13886 0.00150 -3.13698 1.16138 -3.05055 -0.90736 -1.21272 0.85854 3.00173 -3.06490 -0.99364 1.14955 3.06512 -1.15447 0.91594 -0.85280 1.21080 -3.00198 1.02898 3.09257 -1.12021 0.26669 -1.83022 2.36080 -2.89038 -0.25322 0.27485 2.91201 1.18063 -3.04420 -0.94628 -2.46760 -0.40923 1.68868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.001487 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.437618e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3741 1.0861 1.4299 1.4258 1.6131 1.4184 1.3571 1.4079 1.4188 1.0869 1.3888 1.3739 1.0866 1.4102 1.084 1.0858 1.3151 1.4648 1.6143 1.6135 1.3964 1.0982 1.0965 1.0966 1.0962 1.099 1.096 0.8917 1.3774 1.0071 1.4467 1.095 1.091 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.724 122.8071 118.4681 116.7497 122.8733 120.3414 122.0188 116.3847 121.5956 118.9494 116.6122 124.4384 119.497 120.1113 120.391 120.2205 119.3438 120.4357 119.2736 121.1746 119.5512 121.3782 121.3544 117.2672 120.9413 113.1764 114.3618 109.9665 116.8528 101.6143 98.724 109.0217 112.6933 113.0709 107.0245 106.7201 107.9725 112.7697 108.9209 113.3115 106.6873 108.0458 106.7307 100.4149 119.3623 120.3314 120.2926 115.193 122.9558 115.6717 111.0986 108.4941 113.0232 107.4768 108.209 108.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 179.8622 -2.3068 -0.4524 177.3786 0.3315 -178.3272 -179.9823 1.359 0.3616 -179.3091 -177.5276 2.8016 -78.599 58.5596 168.5375 99.1567 -123.6847 -13.7067 -0.1477 179.8888 179.5061 -0.4575 -179.9563 0.3714 179.7178 0.01 -0.3217 179.9705 0.1016 -179.9177 -179.8598 0.121 -0.0932 178.5661 -179.7983 -1.1391 0.325 -179.9592 -179.6556 0.0603 179.378 -0.4357 -0.3425 179.8438 0.0858 -179.7353 66.55 -174.7749 -51.9794 -69.4792 49.196 171.9914 -175.5973 -56.9221 65.8733 175.6244 -66.1408 52.4842 -48.8546 69.3802 -171.9948 58.9629 177.1976 -64.1773 15.3185 -104.8242 135.3029 -165.6108 -14.502 15.743 166.8518 67.6442 -174.4198 -54.2187 -141.3729 -23.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.374124 0.000000 2.384266 1.425783 0.000000 2.796417 2.487807 1.418399 0.000000 2.433282 2.855930 2.434616 1.407926 0.000000 1.086061 2.121839 3.375476 3.882219 3.405467 0.000000 4.211794 3.746078 2.414103 1.418828 2.500940 5.297851 0.000000 3.426015 3.942862 3.420392 2.161184 1.086944 4.310036 2.754627 0.000000 4.987423 4.170705 2.746897 2.421324 3.736647 6.045438 1.373858 4.117472 0.000000 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7.646822 3.353857 2.069863 2.267066 1.090958 1.762584 0.000000 2.941735 4.216980 5.126724 5.081445 4.057304 2.467449 6.400856 4.499658 7.434690 7.391087 6.734944 8.435959 8.355576 6.378120 5.110990 5.870309 5.333492 6.717969 6.400465 4.962253 5.929474 4.217982 4.977314 6.326239 6.323998 2.808353 2.131804 2.722589 1.099087 1.777394 1.775834 0.000000 0.6945093 0.5320652 0.3263062 1 -601.673116199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1934261696. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.31D-14 1.01D-09 XBig12= 1.28D+02 6.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.31D-14 1.01D-09 XBig12= 1.04D+01 4.28D-01. 96 vectors produced by pass 2 Test12= 1.31D-14 1.01D-09 XBig12= 1.64D-01 6.44D-02. 96 vectors produced by pass 3 Test12= 1.31D-14 1.01D-09 XBig12= 1.28D-03 3.11D-03. 96 vectors produced by pass 4 Test12= 1.31D-14 1.01D-09 XBig12= 6.28D-06 2.15D-04. 96 vectors produced by pass 5 Test12= 1.31D-14 1.01D-09 XBig12= 2.47D-08 1.20D-05. 81 vectors produced by pass 6 Test12= 1.31D-14 1.01D-09 XBig12= 1.14D-10 7.32D-07. 15 vectors produced by pass 7 Test12= 1.31D-14 1.01D-09 XBig12= 4.30D-13 3.98D-08. 3 vectors produced by pass 8 Test12= 1.31D-14 1.01D-09 XBig12= 1.62D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 675 with 99 vectors. Isotropic polarizability for W= 0.000000 187.97 Bohr**3. 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0.14047 0.18798 0.01680 0.00669 0.01328 0.00906 0.01468 1.99661 0.64486 0.68162 0.69209 0.72773 0.62005 0.34531 0.33665 0.37575 0.00451 0.00288 0.00563 0.00288 0.00755 0.52098 0.36924 0.00566 0.00303 0.00342 0.52376 0.36824 0.00405 0.00490 0.00291 0.52360 0.36918 0.00272 0.00435 0.00484 1.99658 0.64348 0.68166 0.70439 0.71525 0.62936 0.34986 0.35125 0.37046 0.00791 0.00052 0.00434 0.00331 0.00747 0.52362 0.36639 0.00412 0.00504 0.00269 0.52086 0.37052 0.00589 0.00331 0.00295 0.52368 0.36692 0.00239 0.00358 0.00589 0.41713 0.33615 0.00158 0.02432 0.00114 0.55307 0.47748 0.00266 0.00623 0.00141 1.99653 0.68934 0.70028 0.78757 0.54601 0.37602 0.03401 0.12253 0.36335 0.00393 0.01650 0.00736 0.01834 0.01494 1.99688 0.74503 0.77717 0.77555 1.00368 0.82587 0.35253 0.36459 0.71585 0.00290 0.00523 0.00408 0.00931 0.01015 0.51542 0.17356 0.00596 0.01010 0.00836 1.99623 0.65486 0.70709 0.65943 0.72783 0.55997 0.30738 0.22554 0.34091 0.00896 0.00256 0.01582 0.01011 0.00872 0.52921 0.31432 0.00226 0.00405 0.00448 0.52989 0.31665 0.00676 0.00174 0.00244 0.52804 0.32764 0.00224 0.00244 0.00608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C H H H -0.229862 0.045437 0.154372 0.121252 -0.257511 0.111983 -0.109715 0.115936 -0.177825 0.063662 0.145914 0.148753 0.156070 -0.517821 0.161739 -0.444113 0.097678 0.096142 0.095305 -0.465834 0.098137 0.096470 0.097543 0.219676 -0.040848 0.323320 -0.588803 0.286607 -0.225420 0.145674 0.142515 0.133566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 26 27 29 C C C C C C C C N B C C C N C -0.117879 0.045437 0.154372 0.121252 -0.141575 0.036199 -0.029072 0.219732 -0.298146 0.120891 -0.154988 -0.173684 0.323320 -0.302196 0.196336 0.00000 247.585 29.781 226.918 -1.027 3.107 89.402 236.288 23.658 211.529 -3.513 2.670 95.866 -684.4434 -7.3386 0.0003 0.0006 0.0006 4.1156 8.1912 26.4552 71.0620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -684.4432 26.0604 71.0609 95.6371 133.4060 154.3453 183.0820 201.6508 209.3297 211.8828 232.4766 248.2635 280.4707 319.4644 331.5513 383.7085 418.6503 451.8205 458.9890 505.9563 550.9180 568.0405 614.4441 621.9666 655.6876 667.9297 676.1355 783.6924 792.4328 806.5899 813.9656 827.4565 855.6850 886.0234 888.5212 914.6325 942.9135 959.1092 964.6741 1014.5939 1015.7016 1055.8364 1087.9745 1102.2994 1109.7617 1131.5895 1159.9003 1177.1203 1187.5499 1192.5980 1236.2908 1282.8387 1289.3748 1328.7507 1346.3907 1350.5547 1385.5101 1426.7490 1447.1075 1475.8535 1484.5307 1491.1217 1492.5947 1495.7971 1501.7137 1505.3806 1513.0446 1535.6756 1546.7204 1580.1613 1662.5699 1682.4167 1691.1273 1726.6948 2394.4208 3028.5947 3033.1746 3035.0481 3104.9780 3105.2992 3108.0998 3118.6714 3123.9420 3167.9026 3201.5483 3213.6527 3216.1227 3221.4195 3248.5872 3688.4026 1.1446 2.6478 3.2631 3.1419 3.3412 3.1915 3.7403 1.0385 1.3548 1.3161 1.7463 2.1745 2.3726 3.8080 2.4890 1.8965 3.6530 3.6611 3.5053 3.0814 4.0922 3.4825 3.8177 3.7786 5.8941 1.5255 1.5656 2.7315 4.1276 1.5564 2.4065 1.4556 1.7886 1.6449 2.0361 1.4881 4.1127 1.7103 1.4046 3.3071 1.3403 1.4254 2.3909 2.0211 1.8981 3.0392 1.3007 1.3072 1.1097 1.6456 2.0551 1.7165 1.6148 2.8761 1.3344 1.2920 2.0828 2.5026 4.1601 1.9056 1.0523 1.0599 1.8517 1.0670 1.0667 1.0935 1.8143 1.1771 3.0429 2.5145 5.9193 5.2905 6.3964 1.0926 1.0314 1.0449 1.0372 1.0374 1.0979 1.0960 1.0984 1.1018 1.1018 1.1002 1.0912 1.0896 1.0893 1.0916 1.0973 1.0770 0.3159 0.0011 0.0097 0.0169 0.0350 0.0448 0.0739 0.0249 0.0350 0.0348 0.0556 0.0790 0.1100 0.2290 0.1612 0.1645 0.3772 0.4403 0.4351 0.4648 0.7318 0.6621 0.8492 0.8612 1.4930 0.4010 0.4217 0.9884 1.5271 0.5966 0.9394 0.5872 0.7716 0.7608 0.9471 0.7335 2.1544 0.9270 0.7702 2.0058 0.8147 0.9362 1.6675 1.4469 1.3773 2.2929 1.0311 1.0672 0.9220 1.3790 1.8507 1.6643 1.5818 2.9918 1.4252 1.3885 2.3557 3.0015 5.1328 2.4455 1.3664 1.3885 2.4306 1.4066 1.4173 1.4601 2.4471 1.6356 4.2891 3.6991 9.6401 8.8229 10.7780 1.9193 3.4841 5.6471 5.6223 5.6301 6.2365 6.2271 6.2517 6.3141 6.3351 6.5051 6.5896 6.6303 6.6382 6.6743 6.8226 8.6330 2298.9102 0.1631 7.3628 1.0093 2.0476 3.3943 1.3009 0.0968 0.2664 2.2337 9.4908 6.4818 9.4062 1.1573 58.2052 133.2203 37.1514 6.7489 9.9748 15.9343 1.1009 15.8313 4.1037 2.8258 67.2567 2.3842 5.4391 2.5482 10.4011 11.2912 6.6642 2.3936 61.7602 1.6476 5.0112 19.4926 59.3795 60.2438 1.6143 49.0616 1.1886 24.4249 24.0901 30.6674 5.9019 5.6097 9.1380 30.3505 25.9734 1.0853 19.1773 38.4918 0.2948 161.4793 27.9037 8.4309 31.5121 20.7180 23.8263 107.6067 0.0701 1.6141 76.3013 1.4794 3.1697 7.4103 36.4842 28.9183 173.2233 33.3520 39.2973 276.0006 224.6972 98.4348 2074.6082 97.5669 32.8179 29.6684 24.0529 37.3024 62.6875 53.7181 63.4157 26.4140 20.3131 6.8651 17.3231 13.8440 18.0841 44.7029 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.02 -0.04 0.00 0.01 -0.04 -0.01 -0.03 -0.03 -0.01 0.08 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.06 0.88 0.10 -0.21 0.36 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.02 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.04 -0.02 0.00 -0.09 0.00 -0.01 0.08 0.00 0.00 0.07 0.01 -0.02 0.07 0.00 -0.02 0.01 0.01 -0.01 0.12 0.01 -0.02 0.11 0.00 -0.02 -0.01 -0.01 -0.01 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156.0193 274.5289 -14.4191 9.4050 -16.5427 -1332.7434 -1262.1820 -502.8349 -37.6673 -5.9923 160.9537 Gaussian 16 06-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,29,9,7,10,5,1,4,26,2,3,15,27,14;24/E:(1,2);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2;/rA:32nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHCHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s29;/rC:-4.0378,-.0777,.0208;-2.6648,-.0353,-.013;-2.0621,1.2568,.0018;-2.8336,2.4458,.0566;-4.2374,2.3462,.0944;-4.5306,-1.0455,.0085;-2.1154,3.6694,.0684;-4.8371,3.2515,.1411;-.7422,3.6656,.0259;-.0576,2.4344,-.0366;-2.6622,4.6074,.1112;-.178,4.5912,.0349;1.0264,2.3919,-.0816;-.7063,1.2905,-.0464;-1.7476,-1.3622,-.0157;-1.5924,-2.0304,1.4457;-2.5689,-2.4155,1.7687;-.8954,-2.8768,1.452;-1.2655,-1.3171,2.2118;-2.0298,-2.3638,-1.2488;-1.342,-3.2172,-1.2682;-3.0429,-2.7774,-1.1473;-1.9867,-1.8708,-2.2267;-.4497,-.1449,-.1861;-.4251,-1.0271,-.3134;-4.8481,1.099,.0781;-6.2201,.9962,.1447;-6.7234,1.8477,-.0447;-6.9323,-.2299,-.1422;-6.7263,-.9921,.6165;-8.003,-.0224,-.1159;-6.6851,-.6502,-1.1272; NProcShared=12 Mem=24GB OldChk=Quinoline_Me_6NHMe-TS1_DZ.chk Chk=Quinoline_Me_6NHMe-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Quinoline_Me_6NHMe-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me_6NHMe-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01919 0.00067 0.00187 0.00191 0.00232 0.00354 0.01013 0.01316 0.01488 0.01508 0.01609 0.01777 0.01851 0.02138 0.02210 0.02246 0.02405 0.02514 0.02677 0.02978 0.03044 0.03226 0.03598 0.03667 0.03923 0.03997 0.04107 0.04420 0.06344 0.06426 0.06620 0.07029 0.07818 0.10826 0.10984 0.11110 0.11132 0.11773 0.11799 0.12010 0.12294 0.12446 0.12714 0.13109 0.13366 0.13657 0.16055 0.17120 0.17644 0.18110 0.18194 0.18420 0.19454 0.19965 0.20280 0.20713 0.21155 0.22193 0.22438 0.23958 0.25209 0.27120 0.29791 0.32148 0.32774 0.33459 0.33595 0.33760 0.33924 0.33961 0.34260 0.34353 0.35277 0.36027 0.36368 0.36603 0.36751 0.37085 0.37929 0.38956 0.39858 0.42176 0.44460 0.45240 0.48538 0.50900 0.51354 0.53448 0.55783 0.60434 1.653910007e-09 0.00000000e+00 Linear search 1 2 0.00038579 0.00000011 0.00000005 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59291 2.04995 2.69858 2.69098 3.04734 2.67603 2.56064 2.65806 2.67785 2.05163 2.61966 2.59175 2.05107 2.66152 2.04620 2.04991 2.48034 2.74604 3.04828 3.04651 2.62910 2.07440 2.07102 2.07122 2.07044 2.07544 2.07027 1.70046 2.60321 1.90116 2.73574 2.06629 2.05955 2.07418 2.07238 2.14343 2.06736 2.03794 2.14600 2.09870 2.12890 2.03200 2.12227 2.07671 2.03500 2.17147 2.08556 2.09594 2.10167 2.09812 2.08358 2.10148 2.08203 2.11512 2.08603 2.11855 2.11750 2.04713 2.11140 1.97384 1.99411 1.92295 2.03528 1.77428 1.72846 1.90391 1.96553 1.97458 1.86765 1.86250 1.88395 1.96672 1.90271 1.97706 1.86254 1.88520 1.86344 1.75476 2.08342 2.09859 2.10091 2.01128 2.14589 2.01849 1.93924 1.89224 1.96822 1.87656 1.89246 1.89244 3.14007 -0.03690 -0.00703 3.09919 0.00509 -3.11206 3.14119 0.02404 0.00564 -3.13059 -3.10160 0.04537 -1.35341 1.03022 2.95756 1.75162 -2.14794 -0.22060 -0.00227 3.13939 3.13368 -0.00785 -3.14059 0.00635 3.13564 0.00007 -0.00602 -3.14159 0.00214 -3.13984 -3.13938 0.00182 -0.00134 3.11577 -3.13686 -0.01974 0.00483 -3.14095 -3.13637 0.00104 3.13181 -0.00675 -0.00566 3.13896 0.00113 -3.13755 1.16693 -3.04542 -0.90311 -1.19781 0.87303 3.01534 -3.05521 -0.98438 1.15793 3.06583 -1.15295 0.91901 -0.86143 1.20297 -3.00825 1.02301 3.08741 -1.12382 0.24638 -1.85089 2.34258 -2.90166 -0.26370 0.26462 2.90258 1.18207 -3.04255 -0.94684 -2.46506 -0.40649 1.68922 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00020 -0.00019 -0.00019 0.00000 0.00000 0.00000 0.00000 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 -0.00022 0.00001 0.00001 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00005 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00011 0.00002 0.00011 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00011 -0.00012 0.00053 0.00045 0.00056 0.00062 0.00054 0.00065 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00004 -0.00071 -0.00071 -0.00070 -0.00004 -0.00024 -0.00002 -0.00022 0.00000 0.00001 0.00001 -0.00020 -0.00019 -0.00019 2.59291 2.04995 2.69858 2.69098 3.04736 2.67603 2.56063 2.65806 2.67785 2.05163 2.61966 2.59175 2.05107 2.66151 2.04620 2.04991 2.48034 2.74582 3.04828 3.04653 2.62896 2.07440 2.07102 2.07122 2.07044 2.07544 2.07027 1.70053 2.60322 1.90116 2.73575 2.06628 2.05955 2.07418 2.07238 2.14344 2.06736 2.03793 2.14601 2.09871 2.12892 2.03199 2.12226 2.07671 2.03500 2.17148 2.08556 2.09593 2.10167 2.09813 2.08358 2.10147 2.08203 2.11511 2.08603 2.11856 2.11749 2.04713 2.11142 1.97384 1.99406 1.92299 2.03526 1.77423 1.72855 1.90392 1.96553 1.97458 1.86764 1.86251 1.88395 1.96672 1.90272 1.97706 1.86254 1.88519 1.86343 1.75482 2.08343 2.09858 2.10092 2.01125 2.14586 2.01846 1.93924 1.89225 1.96821 1.87656 1.89246 1.89245 3.14009 -0.03680 -0.00701 3.09930 0.00509 -3.11204 3.14120 0.02406 0.00561 -3.13062 -3.10171 0.04524 -1.35288 1.03066 2.95811 1.75224 -2.14740 -0.21995 -0.00226 3.13940 3.13370 -0.00783 -3.14060 0.00633 3.13565 0.00009 -0.00602 -3.14158 0.00213 -3.13985 -3.13939 0.00182 -0.00136 3.11573 -3.13687 -0.01977 0.00482 -3.14095 -3.13638 0.00103 3.13184 -0.00673 -0.00565 3.13897 0.00113 -3.13756 1.16689 -3.04547 -0.90317 -1.19775 0.87307 3.01538 -3.05523 -0.98441 1.15790 3.06586 -1.15292 0.91905 -0.86148 1.20293 -3.00829 1.02295 3.08736 -1.12386 0.24567 -1.85160 2.34187 -2.90171 -0.26395 0.26459 2.90235 1.18207 -3.04254 -0.94683 -2.46525 -0.40668 1.68903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001494 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.544626e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3721 1.0848 1.428 1.424 1.6126 1.4161 1.355 1.4066 1.4171 1.0857 1.3863 1.3715 1.0854 1.4084 1.0828 1.0848 1.3125 1.4531 1.6131 1.6121 1.3913 1.0977 1.0959 1.096 1.0956 1.0983 1.0955 0.8998 1.3776 1.0061 1.4477 1.0934 1.0899 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.7386 122.8097 118.4511 116.7655 122.9568 120.2466 121.9773 116.4248 121.5972 118.9869 116.5969 124.4162 119.4939 120.0884 120.4168 120.2136 119.3806 120.4058 119.2916 121.1872 119.5207 121.3839 121.3241 117.2919 120.9744 113.0925 114.2543 110.177 116.6128 101.6586 99.0333 109.0859 112.6167 113.1352 107.0083 106.7136 107.9423 112.6849 109.0173 113.2774 106.7156 108.0137 106.767 100.5403 119.3712 120.2403 120.3736 115.2378 122.9502 115.6508 111.11 108.4175 112.7709 107.5192 108.4297 108.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 179.9125 -2.1144 -0.4027 177.5704 0.2915 -178.3081 179.9772 1.3775 0.3229 -179.3694 -177.7083 2.5993 -77.5446 59.0271 169.4554 100.3604 -123.0679 -12.6395 -0.1301 179.8736 179.5464 -0.4499 -179.9426 0.3638 179.6591 0.0042 -0.345 -179.9999 0.1226 -179.8997 -179.8735 0.1042 -0.077 178.5207 -179.7287 -1.131 0.2767 -179.9631 -179.7007 0.0595 179.4398 -0.3867 -0.3245 179.8491 0.0649 -179.7684 66.8604 -174.4896 -51.7443 -68.6292 50.0207 172.766 -175.0505 -56.4005 66.3448 175.6594 -66.0592 52.6555 -49.3561 68.9253 -172.3601 58.614 176.8955 -64.3899 14.1163 -106.0484 134.2197 -166.2529 -15.1092 15.1616 166.3053 67.7275 -174.3252 -54.25 -141.2373 -23.29 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0.000000 1.374124 0.000000 2.384266 1.425783 0.000000 2.796417 2.487807 1.418399 0.000000 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88469 0.23922 0.22366 0.17830 0.74983 0.52953 0.51488 0.45028 0.44869 0.23062 0.21705 0.39875 -0.37953 -0.10406 0.21779 -0.00322 0.00389 0.00815 0.00436 0.01454 0.02482 1.10453 0.88458 0.24107 0.23706 0.14940 0.76349 0.54104 0.54788 0.38825 0.43701 0.23983 0.19922 0.32639 -0.25465 -0.11886 -0.09594 -0.08047 0.00355 0.01140 0.00793 0.01748 0.01699 1.10440 0.88474 0.21684 0.24217 0.17770 0.75731 0.49587 0.54710 0.46004 0.39894 0.03173 0.18103 0.35494 0.10755 0.31596 0.05458 0.12393 0.00566 0.01462 0.01050 0.03303 0.03296 1.10439 0.88479 0.23806 0.23328 0.16705 0.75993 0.53976 0.53386 0.43973 0.38076 0.19972 0.17345 0.35341 -0.20166 -0.07748 0.05286 -0.10311 0.00434 0.01618 0.00795 0.02154 0.02562 1.10425 0.88480 0.22743 0.22752 0.19473 0.74070 0.51657 0.51125 0.48542 0.43536 0.20327 0.19925 0.41548 0.00626 0.27099 0.07777 0.04735 0.00408 0.00758 0.00577 0.01576 0.01971 0.27344 0.48624 0.05647 -0.10878 0.00645 0.01286 0.00630 1.10446 0.88464 0.24230 0.23168 0.16021 0.76148 0.53742 0.52759 0.41299 0.46253 0.16255 0.22371 0.34652 -0.23619 -0.02704 0.07368 0.04553 0.00373 0.01056 0.00510 0.01742 0.02245 0.27091 0.49660 0.05864 -0.04867 0.00731 0.01141 0.00711 1.10437 0.88469 0.23964 0.23097 0.17181 0.75170 0.53256 0.52300 0.44103 0.46533 0.17564 0.23841 0.37709 0.16449 -0.00170 0.05532 -0.00099 0.00382 0.00882 0.00498 0.01586 0.02209 1.10447 0.88465 0.23596 0.23025 0.16762 0.75996 0.53020 0.50914 0.42860 0.46859 0.22358 0.08286 0.32890 -0.08295 0.12576 -0.00011 0.02313 0.00485 0.00520 0.01671 0.03398 0.02372 0.27135 0.49272 0.02564 -0.04221 0.00683 0.01237 0.00524 0.27119 0.49106 0.01554 -0.04991 0.00694 0.01199 0.00586 0.27271 0.49063 0.02087 -0.04793 0.01492 0.00319 0.00534 1.09550 0.89564 0.26381 0.29099 0.22610 0.87412 0.59641 0.64621 0.52822 0.75995 0.30804 0.41155 0.47849 -0.31318 -0.07165 -0.13941 -0.05291 0.00297 0.00621 0.00490 0.01261 0.00786 1.13230 0.85470 0.10721 0.17045 0.19101 0.61603 0.27753 0.39523 0.43065 0.26658 0.12162 0.09684 0.13867 0.03141 0.03902 0.01074 0.00690 0.03701 0.01596 0.02921 0.01986 0.02770 1.10428 0.88493 0.20833 0.21211 0.22376 0.72775 0.49351 0.49952 0.52747 0.50431 0.34856 0.35155 0.36292 0.14292 0.01211 0.02549 -0.04149 0.00693 0.00395 0.00828 0.00386 0.01013 0.26849 0.48852 0.06988 -0.01052 0.01079 0.00625 0.00681 0.27022 0.48693 0.08239 0.01410 0.00799 0.00958 0.00603 0.27003 0.48775 0.07835 -0.00507 0.00564 0.00835 0.00974 1.10427 0.88497 0.20855 0.21598 0.21970 0.72681 0.49380 0.50853 0.51826 0.50774 0.35216 0.35725 0.35808 0.12852 0.00637 0.01626 -0.03072 0.01100 0.00105 0.00644 0.00466 0.01009 0.27025 0.48629 0.07707 0.00615 0.00800 0.00985 0.00568 0.26845 0.48909 0.07882 0.00080 0.01128 0.00668 0.00601 0.27019 0.48660 0.07429 0.00046 0.00513 0.00710 0.01140 0.19843 0.40943 0.12625 -0.04525 0.00329 0.04497 0.00226 0.26460 0.57778 0.14482 0.04317 0.00478 0.01215 0.00265 1.10454 0.88477 0.21400 0.24751 0.16200 0.76610 0.50031 0.55569 0.42561 0.35359 0.03539 0.13987 0.31805 0.40177 0.01717 0.16131 0.03437 0.00564 0.02636 0.01269 0.03098 0.02574 1.09520 0.89609 0.24053 0.24079 0.32747 0.83017 0.56242 0.56510 0.71378 0.67624 0.30447 0.33295 0.63148 -0.17079 -0.04120 -0.05559 0.00328 0.00249 0.00446 0.00339 0.00874 0.00911 0.27309 0.40623 -0.00275 -0.01519 0.01039 0.01634 0.01569 1.10434 0.88500 0.21623 0.19745 0.22339 0.73349 0.51367 0.48483 0.52885 0.49529 0.31898 0.20898 0.33147 0.10677 0.05576 -0.00847 0.01236 0.01272 0.00397 0.02251 0.01398 0.01253 0.27300 0.48248 0.05695 -0.00405 0.00475 0.00808 0.00871 0.27237 0.48597 0.03730 -0.00679 0.01275 0.00373 0.00530 0.27236 0.47958 0.05254 -0.00840 0.00463 0.00498 0.01157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C H H H 0.043383 0.432815 -0.551618 0.245591 -0.601292 0.267019 0.026674 0.196688 -0.408922 -0.105077 0.228047 0.247332 0.240264 0.167572 -0.016606 -0.621195 0.159786 0.122768 0.145215 -0.609787 0.136713 0.138880 0.144834 0.260624 -0.049952 -0.423460 -0.180579 0.296193 -0.474105 0.170074 0.189382 0.182739 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.362189 -0.360496 -0.345690 -0.313403 -0.272357 -0.002565 0.037109 0.042664 0.044250 0.048478 1.360012 1.221876 1.559025 1.240563 1.444380 1.412820 0.142467 0.470230 1.001451 0.133335 5.991209083973D+02 -2.0205 4.6659 -0.6787 5.1297 -58.6922 -81.7185 -100.2578 -8.0932 3.0221 -0.4860 21.5306 -1.4956 -20.0350 -8.0932 3.0221 -0.4860 513.7186 -109.3338 -9.5470 235.8655 -18.6940 -24.1490 285.4684 -67.0614 -0.0760 4.9625 -4757.2150 -2199.0542 -345.1813 167.7105 158.6563 270.3573 -13.0701 13.4247 -13.7833 -1363.0325 -1299.4091 -525.4809 -38.7271 -7.0723 163.5603 Gaussian 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,29,9,7,10,5,1,4,26,2,3,15,27,14;24/E:(1,2);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2;/rA:32nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHCHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s29;/rC:-4.0346,-.0761,.0286;-2.6637,-.0335,-.0084;-2.0616,1.2569,.0009;-2.8325,2.4437,.0527;-4.2349,2.3444,.0936;-4.5268,-1.0427,.0213;-2.1156,3.6661,.0595;-4.8338,3.2488,.1391;-.7448,3.6625,.0146;-.0605,2.4329,-.0441;-2.6615,4.6033,.1002;-.1813,4.5871,.0197;1.0225,2.3908,-.0898;-.708,1.2912,-.0492;-1.7446,-1.3586,-.0125;-1.6085,-2.0386,1.4439;-2.5866,-2.4329,1.7488;-.9069,-2.8804,1.4521;-1.2972,-1.332,2.2217;-2.0218,-2.353,-1.2508;-1.3335,-3.2052,-1.2706;-3.0347,-2.7672,-1.1573;-1.9727,-1.855,-2.2253;-.4501,-.1333,-.1749;-.4231,-1.0252,-.2917;-4.844,1.0991,.0829;-6.2158,.9941,.1534;-6.721,1.8449,-.0281;-6.9277,-.232,-.1393;-6.7197,-.9974,.6134;-7.9972,-.0247,-.1095;-6.6809,-.6411,-1.1275; Quinoline_Me_6NHMe-TS1 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 29 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 1.3721 1.0848 1.428 1.424 1.6126 1.4161 1.355 1.4066 1.4171 1.0857 1.3863 1.3715 1.0854 1.4084 1.0828 1.0848 1.3125 1.4531 1.6131 1.6121 1.3913 1.0977 1.0959 1.096 1.0956 1.0983 1.0955 0.8998 1.3776 1.0061 1.4477 1.0934 1.0899 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 29 29 29 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 32 31 32 32 118.7386 122.8097 118.4511 116.7655 122.9568 120.2466 121.9773 116.4248 121.5972 118.9869 116.5969 124.4162 119.4939 120.0884 120.4168 120.2136 119.3806 120.4058 119.2916 121.1872 119.5207 121.3839 121.3241 117.2919 120.9744 113.0925 114.2543 110.177 116.6128 101.6586 99.0333 109.0859 112.6167 113.1352 107.0083 106.7136 107.9423 112.6849 109.0173 113.2774 106.7156 108.0137 106.767 100.5403 119.3712 120.2403 120.3736 115.2378 122.9502 115.6508 111.11 108.4175 112.7709 107.5192 108.4297 108.4289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 26 28 28 28 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 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 27 27 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 29 29 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 32 30 31 32 179.9125 -2.1144 -0.4027 177.5704 0.2915 -178.3081 179.9772 1.3775 0.3229 -179.3694 -177.7083 2.5993 -77.5446 59.0271 169.4554 100.3604 -123.0679 -12.6395 -0.1301 179.8736 179.5464 -0.4499 -179.9426 0.3638 179.6591 0.0042 -0.345 -179.9999 0.1226 -179.8997 -179.8735 0.1042 -0.077 178.5207 -179.7287 -1.131 0.2767 -179.9631 -179.7007 0.0595 179.4398 -0.3867 -0.3245 179.8491 0.0649 -179.7684 66.8604 -174.4896 -51.7443 -68.6292 50.0207 172.766 -175.0505 -56.4005 66.3448 175.6594 -66.0592 52.6555 -49.3561 68.9253 -172.3601 58.614 176.8955 -64.3899 14.1163 -106.0484 134.2197 -166.2529 -15.1092 15.1616 166.3053 67.7275 -174.3252 -54.25 -141.2373 -23.29 96.7853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02090 0.00042 0.00178 0.00187 0.00219 0.00344 0.00969 0.01271 0.01440 0.01482 0.01574 0.01749 0.01833 0.02116 0.02186 0.02269 0.02360 0.02472 0.02637 0.02928 0.02987 0.03178 0.03592 0.03631 0.03838 0.03947 0.04034 0.04360 0.06210 0.06273 0.06659 0.07064 0.07823 0.10504 0.10658 0.10929 0.10978 0.11562 0.11589 0.11801 0.12055 0.12230 0.12509 0.12900 0.13119 0.13437 0.16041 0.17015 0.17607 0.17914 0.17976 0.18406 0.19390 0.19829 0.20034 0.20542 0.20920 0.22033 0.22221 0.23723 0.24370 0.26659 0.29493 0.31226 0.32387 0.32877 0.33001 0.33124 0.33287 0.33553 0.33745 0.33822 0.34832 0.35529 0.35829 0.36041 0.36130 0.36473 0.37337 0.38151 0.38960 0.41461 0.43547 0.44130 0.48122 0.50187 0.50283 0.52146 0.55122 0.59997 R18 R28 A44 R21 A31 1 -0.80266 0.39938 0.24160 -0.18394 0.10104 D51 A5 D55 D59 D50 Angle between quadratic step and forces= 85.80 degrees. 1 2 0.00062516 0.00000028 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59291 2.04995 2.69858 2.69098 3.04734 2.67603 2.56064 2.65806 2.67785 2.05163 2.61966 2.59175 2.05107 2.66152 2.04620 2.04991 2.48034 2.74604 3.04828 3.04651 2.62910 2.07440 2.07102 2.07122 2.07044 2.07544 2.07027 1.70046 2.60321 1.90116 2.73574 2.06629 2.05955 2.07418 2.07238 2.14343 2.06736 2.03794 2.14600 2.09870 2.12890 2.03200 2.12227 2.07671 2.03500 2.17147 2.08556 2.09594 2.10167 2.09812 2.08358 2.10148 2.08203 2.11512 2.08603 2.11855 2.11750 2.04713 2.11140 1.97384 1.99411 1.92295 2.03528 1.77428 1.72846 1.90391 1.96553 1.97458 1.86765 1.86250 1.88395 1.96672 1.90271 1.97706 1.86254 1.88520 1.86344 1.75476 2.08342 2.09859 2.10091 2.01128 2.14589 2.01849 1.93924 1.89224 1.96822 1.87656 1.89246 1.89244 3.14007 -0.03690 -0.00703 3.09919 0.00509 -3.11206 3.14119 0.02404 0.00564 -3.13059 -3.10160 0.04537 -1.35341 1.03022 2.95756 1.75162 -2.14794 -0.22060 -0.00227 3.13939 3.13368 -0.00785 -3.14059 0.00635 3.13564 0.00007 -0.00602 -3.14159 0.00214 -3.13984 -3.13938 0.00182 -0.00134 3.11577 -3.13686 -0.01974 0.00483 -3.14095 -3.13637 0.00104 3.13181 -0.00675 -0.00566 3.13896 0.00113 -3.13755 1.16693 -3.04542 -0.90311 -1.19781 0.87303 3.01534 -3.05521 -0.98438 1.15793 3.06583 -1.15295 0.91901 -0.86143 1.20297 -3.00825 1.02301 3.08741 -1.12382 0.24638 -1.85089 2.34258 -2.90166 -0.26370 0.26462 2.90258 1.18207 -3.04255 -0.94684 -2.46506 -0.40649 1.68922 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00010 0.00012 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00017 0.00003 0.00018 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00006 -0.00018 -0.00020 0.00082 0.00074 0.00088 0.00097 0.00089 0.00104 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00004 -0.00004 -0.00011 -0.00010 -0.00010 -0.00116 -0.00116 -0.00115 -0.00006 -0.00022 -0.00004 -0.00020 0.00001 0.00002 0.00002 -0.00015 -0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00001 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 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 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00007 0.00007 -0.00002 -0.00010 0.00012 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00017 0.00003 0.00018 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00006 -0.00018 -0.00020 0.00082 0.00074 0.00088 0.00097 0.00089 0.00104 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00004 -0.00004 -0.00011 -0.00010 -0.00010 -0.00116 -0.00116 -0.00115 -0.00006 -0.00022 -0.00004 -0.00020 0.00001 0.00002 0.00002 -0.00015 -0.00014 -0.00014 2.59291 2.04995 2.69858 2.69098 3.04736 2.67604 2.56064 2.65806 2.67785 2.05163 2.61966 2.59175 2.05107 2.66152 2.04620 2.04991 2.48034 2.74588 3.04828 3.04653 2.62898 2.07440 2.07102 2.07122 2.07044 2.07544 2.07027 1.70050 2.60322 1.90116 2.73575 2.06628 2.05955 2.07418 2.07237 2.14344 2.06736 2.03793 2.14598 2.09874 2.12891 2.03200 2.12226 2.07671 2.03500 2.17147 2.08556 2.09593 2.10167 2.09813 2.08358 2.10147 2.08203 2.11511 2.08603 2.11856 2.11750 2.04713 2.11142 1.97386 1.99404 1.92302 2.03526 1.77418 1.72858 1.90391 1.96553 1.97459 1.86763 1.86251 1.88395 1.96672 1.90272 1.97706 1.86255 1.88519 1.86343 1.75484 2.08342 2.09858 2.10092 2.01126 2.14586 2.01847 1.93924 1.89225 1.96821 1.87656 1.89245 1.89245 3.14009 -0.03673 -0.00700 3.09937 0.00509 -3.11205 3.14120 0.02407 0.00560 -3.13064 -3.10178 0.04517 -1.35259 1.03095 2.95844 1.75259 -2.14705 -0.21956 -0.00226 3.13940 3.13371 -0.00781 -3.14060 0.00632 3.13566 0.00009 -0.00601 -3.14158 0.00212 -3.13985 -3.13939 0.00182 -0.00137 3.11573 -3.13688 -0.01977 0.00481 -3.14095 -3.13639 0.00103 3.13186 -0.00672 -0.00564 3.13897 0.00112 -3.13757 1.16689 -3.04548 -0.90317 -1.19774 0.87307 3.01539 -3.05522 -0.98440 1.15791 3.06585 -1.15292 0.91903 -0.86148 1.20294 -3.00829 1.02290 3.08731 -1.12392 0.24522 -1.85206 2.34143 -2.90172 -0.26392 0.26458 2.90237 1.18208 -3.04253 -0.94682 -2.46520 -0.40663 1.68908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002395 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.276214e-09 0.000000 1.372109 0.000000 2.381238 1.424003 0.000000 2.791968 2.483735 1.416094 0.000000 2.429582 2.851955 2.431941 1.406582 0.000000 1.084785 2.119143 3.371353 3.876491 3.400419 0.000000 4.205602 3.740564 2.410436 1.417058 2.497930 5.290384 0.000000 3.421364 3.937616 3.416341 2.158898 1.085677 4.304123 2.751161 0.000000 4.979934 4.164490 2.742427 2.417659 3.731560 6.036779 1.371495 4.111687 0.000000 4.700414 3.586230 2.321535 2.773677 4.177648 5.659726 2.398906 4.845957 1.408414 0.000000 4.877207 4.638086 3.401145 2.166856 2.752934 5.946716 1.085381 2.560280 2.136789 3.390626 0.000000 6.049235 5.245274 3.824388 3.409387 4.633302 7.111860 2.142777 4.842622 1.082803 2.158467 2.481563 0.000000 5.627927 4.412652 3.287192 3.857948 5.260826 6.526572 3.390598 5.923199 2.179820 1.084768 4.301489 2.506924 0.000000 3.597507 2.362476 1.355030 2.419126 3.683621 4.476148 2.762812 4.570547 2.372441 1.312538 3.848169 3.338391 2.050651 0.000000 2.624974 1.612584 2.634699 3.955398 4.463710 2.800255 5.038833 5.549220 5.119739 4.148846 6.033021 6.147848 4.660552 2.845605 0.000000 3.426456 2.691272 3.626062 4.850228 5.285064 3.395877 5.892104 6.329424 5.940679 4.960382 6.857786 6.925702 5.375338 3.758725 1.613079 0.000000 3.257353 2.974988 4.116483 5.168959 5.317767 2.946374 6.346044 6.318416 6.599472 5.768162 7.227104 7.619389 6.298704 4.542093 2.228232 1.097723 0.000000 4.435494 3.650246 4.534024 5.832048 6.341937 4.304453 6.801237 7.396774 6.700950 5.584520 7.804648 7.638199 5.821146 4.438009 2.272177 1.095937 1.763483 0.000000 3.725712 2.920080 3.495584 4.617099 5.164793 3.918714 5.506837 6.150504 5.488283 4.564856 6.449005 6.413224 4.958126 3.519255 2.278737 1.096044 1.760208 1.772700 0.000000 3.297310 2.708378 3.820960 5.036331 5.363784 3.099968 6.160726 6.420185 6.278382 5.311103 7.115064 7.291508 5.754912 4.055897 1.612146 2.744246 3.053291 2.970965 3.691319 0.000000 4.333018 3.663583 4.696514 5.992334 6.409106 4.067232 7.042348 7.476157 7.011655 5.908720 8.038329 7.981946 6.185437 4.701138 2.271962 2.967351 3.359093 2.774980 3.963171 1.095627 0.000000 3.106146 2.988408 4.299046 5.353370 5.397509 2.566944 6.611503 6.411656 6.925156 6.093133 7.486290 7.975739 6.648681 4.807527 2.226908 3.054712 2.959405 3.368910 4.061653 1.098274 1.760339 0.000000 3.534986 2.951261 3.827270 4.940417 5.303746 3.497239 5.976870 6.310710 6.080110 5.176905 6.898697 7.053319 5.617646 4.029123 2.279285 3.691834 4.062562 3.963680 4.528382 1.095539 1.772845 1.760856 0.000000 3.590695 2.222014 2.135576 3.516892 4.531645 4.181483 4.155008 5.545605 3.811981 2.598969 5.234631 4.732061 2.923532 1.453140 1.789788 2.755435 3.681408 3.225232 2.810314 2.924829 3.378927 3.818689 3.080035 0.000000 3.747844 2.466518 2.824600 4.237548 5.102182 4.115676 4.999540 6.156819 4.708668 3.485848 6.069876 5.626060 3.714717 2.346388 1.391259 2.333377 3.290275 2.591676 2.678688 2.288871 2.557265 3.256461 2.613202 0.899845 0.000000 1.428029 2.458731 2.788094 2.419773 1.386264 2.166111 3.746213 2.150437 4.835193 4.967646 4.128334 5.823341 6.009529 4.142651 3.956750 4.708112 4.510675 5.763072 4.802632 4.654111 5.716905 4.445249 4.722251 4.570770 4.919126 0.000000 2.432776 3.701326 4.165255 3.682179 2.398037 2.649292 4.894876 2.644609 6.088596 6.324306 5.065808 7.024450 7.375807 5.519553 5.055080 5.664764 5.240260 6.699496 5.820792 5.546516 6.595322 5.097482 5.637337 5.884014 6.150673 1.377559 0.000000 3.303095 4.471170 4.696449 3.935234 2.538681 3.627084 4.953206 2.358085 6.246625 6.686461 4.909694 7.091559 7.762984 6.038556 5.918399 6.586830 6.208888 7.637051 6.676284 6.418741 7.488203 6.011316 6.408166 6.577188 6.926118 2.022778 1.006051 0.000000 2.902137 4.270654 5.090690 4.895647 3.734021 2.539132 6.196035 4.071640 7.308812 7.366772 6.452782 8.292361 8.371788 6.404167 5.305583 5.836393 5.220471 6.767318 6.203788 5.459056 6.435402 4.755906 5.615857 6.478401 6.554540 2.482519 1.447693 2.090193 0.000000 2.898408 4.215143 5.211048 5.221728 4.196638 2.271902 6.576670 4.670348 7.600823 7.519623 6.935461 8.619181 8.480336 6.466682 5.027294 5.281853 4.520196 6.167524 5.665924 5.232880 6.118438 4.455001 5.597192 6.377752 6.361408 2.862698 2.105146 2.913831 1.093431 0.000000 3.965367 5.334544 6.073394 5.726627 4.450681 3.619021 6.945786 4.559078 8.136838 8.308788 7.066311 9.076041 9.337574 7.407344 6.394034 6.876367 6.207046 7.801735 7.213509 6.513740 7.474548 5.765909 6.642439 7.548165 7.642101 3.352998 2.068959 2.265144 1.089865 1.760926 0.000000 2.942509 4.214201 5.119865 5.071401 4.048008 2.474050 6.387657 4.488555 7.420362 7.379200 6.720586 8.419884 8.343304 6.369635 5.111216 5.856080 5.314724 6.708792 6.377997 4.965141 5.932079 4.220870 4.984597 6.323563 6.325027 2.804862 2.128518 2.718565 1.097607 1.777406 1.774508 0.000000 0.6960090 0.5331227 0.3270626 1 -601.804006826 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.13D-14 1.01D-09 XBig12= 1.36D+02 5.68D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.13D-14 1.01D-09 XBig12= 1.32D+01 4.35D-01. 96 vectors produced by pass 2 Test12= 2.13D-14 1.01D-09 XBig12= 3.01D-01 1.05D-01. 96 vectors produced by pass 3 Test12= 2.13D-14 1.01D-09 XBig12= 3.26D-03 5.38D-03. 96 vectors produced by pass 4 Test12= 2.13D-14 1.01D-09 XBig12= 2.31D-05 3.99D-04. 96 vectors produced by pass 5 Test12= 2.13D-14 1.01D-09 XBig12= 1.45D-07 3.04D-05. 95 vectors produced by pass 6 Test12= 2.13D-14 1.01D-09 XBig12= 9.35D-10 2.70D-06. 38 vectors produced by pass 7 Test12= 2.13D-14 1.01D-09 XBig12= 5.58D-12 2.22D-07. 3 vectors produced by pass 8 Test12= 2.13D-14 1.01D-09 XBig12= 3.79D-14 1.56D-08. 2 vectors produced by pass 9 Test12= 2.13D-14 1.01D-09 XBig12= 2.77D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-15 Solved reduced A of dimension 714 with 99 vectors. Isotropic polarizability for W= 0.000000 214.04 Bohr**3. 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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 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88469 0.23922 0.22366 0.17830 0.74983 0.52953 0.51488 0.45028 0.44869 0.23062 0.21705 0.39875 -0.37953 -0.10406 0.21779 -0.00322 0.00389 0.00815 0.00436 0.01454 0.02482 1.10453 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0.01211 0.02549 -0.04149 0.00693 0.00395 0.00828 0.00386 0.01013 0.26849 0.48852 0.06988 -0.01052 0.01079 0.00625 0.00681 0.27022 0.48693 0.08239 0.01410 0.00799 0.00958 0.00603 0.27003 0.48775 0.07835 -0.00507 0.00564 0.00835 0.00974 1.10427 0.88497 0.20855 0.21598 0.21970 0.72681 0.49380 0.50853 0.51826 0.50774 0.35216 0.35725 0.35808 0.12852 0.00637 0.01626 -0.03072 0.01100 0.00105 0.00644 0.00466 0.01009 0.27025 0.48629 0.07707 0.00615 0.00800 0.00985 0.00568 0.26845 0.48909 0.07882 0.00080 0.01128 0.00668 0.00601 0.27019 0.48660 0.07429 0.00046 0.00513 0.00710 0.01140 0.19843 0.40943 0.12625 -0.04525 0.00329 0.04497 0.00226 0.26460 0.57778 0.14482 0.04317 0.00478 0.01215 0.00265 1.10454 0.88477 0.21400 0.24751 0.16200 0.76610 0.50031 0.55569 0.42561 0.35359 0.03539 0.13987 0.31805 0.40177 0.01717 0.16131 0.03437 0.00564 0.02636 0.01269 0.03098 0.02574 1.09520 0.89609 0.24053 0.24079 0.32747 0.83017 0.56242 0.56510 0.71378 0.67624 0.30447 0.33295 0.63148 -0.17079 -0.04120 -0.05559 0.00328 0.00249 0.00446 0.00339 0.00874 0.00911 0.27309 0.40623 -0.00275 -0.01519 0.01039 0.01634 0.01569 1.10434 0.88500 0.21623 0.19745 0.22339 0.73349 0.51367 0.48483 0.52885 0.49529 0.31898 0.20898 0.33147 0.10677 0.05576 -0.00847 0.01236 0.01272 0.00397 0.02251 0.01398 0.01253 0.27300 0.48248 0.05695 -0.00405 0.00475 0.00808 0.00871 0.27237 0.48597 0.03730 -0.00679 0.01275 0.00373 0.00530 0.27236 0.47958 0.05254 -0.00840 0.00463 0.00498 0.01157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C H H H 0.043383 0.432815 -0.551618 0.245591 -0.601292 0.267019 0.026674 0.196688 -0.408922 -0.105077 0.228047 0.247332 0.240264 0.167572 -0.016606 -0.621195 0.159786 0.122768 0.145215 -0.609787 0.136713 0.138880 0.144834 0.260624 -0.049952 -0.423460 -0.180579 0.296193 -0.474105 0.170074 0.189382 0.182739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 26 27 29 C C C C C C C C N B C C C N C 0.310402 0.432815 -0.551618 0.245591 -0.404604 0.254720 -0.161590 0.135187 0.428196 -0.066558 -0.193426 -0.189361 -0.423460 0.115615 0.068090 0.00000 268.437 31.686 247.756 -0.984 2.353 125.926 249.707 24.279 225.062 -3.235 1.765 129.502 -738.6612 -8.5422 -0.0001 0.0002 0.0003 3.7641 6.9603 23.9106 68.7985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -738.6610 23.6096 68.7958 95.1052 129.3919 152.7317 180.1473 200.8843 208.4435 210.9691 230.8410 244.6543 278.0695 315.7955 330.7145 384.8736 419.6254 447.3301 457.9895 506.3391 547.3059 566.7361 612.3332 619.6703 655.3757 665.8546 673.9320 781.3504 788.9859 803.2821 806.7917 824.2875 854.1127 882.3337 884.8423 912.6518 936.9601 960.8138 962.1151 1009.8851 1011.8274 1060.4828 1077.3604 1096.5007 1102.6713 1126.0709 1151.6518 1168.5101 1182.1322 1184.8956 1224.3714 1267.2781 1279.9108 1312.5923 1326.3602 1330.7180 1373.5126 1413.9487 1429.8824 1461.0991 1466.4364 1472.1731 1477.1294 1480.3482 1483.5656 1493.8035 1496.3312 1521.7545 1531.8463 1568.8735 1649.8991 1664.7674 1673.6233 1736.2722 2342.5011 3010.2584 3012.1431 3013.1236 3075.8927 3078.9867 3085.9011 3088.2765 3092.7667 3145.6097 3178.8914 3189.0888 3192.6398 3195.7830 3222.6256 3672.7280 1.1321 2.6514 3.2468 3.1399 3.3384 3.1563 3.7904 1.0346 1.4319 1.2113 1.8263 2.2029 2.4306 3.7978 2.5389 1.8518 3.6933 3.6395 3.4871 3.0608 4.0671 3.4925 3.7557 3.7193 5.9091 1.6898 1.3868 2.7422 4.1477 1.7816 2.1272 1.4370 1.7882 2.0817 1.5887 1.5069 4.3443 1.6358 1.5394 3.2155 1.3355 1.7426 2.6620 1.8450 1.7214 2.6089 1.3031 1.3500 1.3518 1.2635 2.0624 1.5370 1.8369 2.7981 1.3287 1.2834 2.1150 2.5594 4.4408 2.0000 1.0524 1.0528 1.0561 1.7338 1.1040 1.1146 1.6817 1.2635 2.5555 2.3400 6.2762 5.3497 6.4942 1.0731 1.0342 1.0369 1.0370 1.0452 1.0977 1.0978 1.0952 1.1012 1.1011 1.0996 1.0912 1.0893 1.0893 1.0920 1.0974 1.0770 0.3639 0.0009 0.0091 0.0167 0.0329 0.0434 0.0725 0.0246 0.0367 0.0318 0.0573 0.0777 0.1107 0.2231 0.1636 0.1616 0.3832 0.4291 0.4309 0.4623 0.7178 0.6609 0.8297 0.8415 1.4954 0.4414 0.3711 0.9864 1.5212 0.6773 0.8158 0.5753 0.7686 0.9548 0.7329 0.7395 2.2471 0.8897 0.8395 1.9322 0.8056 1.1547 1.8205 1.3070 1.2332 1.9491 1.0183 1.0860 1.1130 1.0452 1.8216 1.4544 1.7729 2.8403 1.3772 1.3390 2.3508 3.0148 5.3495 2.5156 1.3334 1.3443 1.3576 2.2386 1.4316 1.4654 2.2185 1.7239 3.5331 3.3935 10.0661 8.7355 10.7174 1.9059 3.3435 5.5360 5.5435 5.5909 6.1190 6.1319 6.1445 6.1881 6.2053 6.4107 6.4966 6.5273 6.5420 6.5709 6.7150 8.5591 2567.8526 0.1615 7.9294 1.4775 2.2072 3.2330 1.8111 0.0522 1.6922 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