Gaussian 16 GINC-GRA1225 EWHITBU LimoneneNeutral ES64L-G16RevC.01 12-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 38 38 316 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C10H16)] C1[X(C10H16)] RB3LYP 6-311+G(d,p) FTS # opt=(calcfc,qst3) freq b3lyp/6-311+g(d,p) 120.107 0 1 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4655,1.2559,.1607;.0143,1.218,-.2395;.7158,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9967,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4424;.0888,1.1767,-1.3321;.5147,2.1374,.0805; g16 /opt/software/gaussian/g16.c01/l1.exe "/project/6006099/ewhitbu/limpyro/Gau-116396.inp" -scrdir="/project/6006099/ewhitbu/limpyro/" rwf=/scratch/ewhitbu/NeutralToIsopreneQST3.rwf nosave chk=NeutralToIsopreneQST3.chk # opt=(calcfc,qst3) freq b3lyp/6-311+g(d,p) 1/5=1,10=4,18=20,26=3,27=203,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,18=20,26=3,27=203/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,18=20,26=3,27=203/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 LimoneneNeutral 120.107 0 1 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-4.2,1.3714,.1535;3.9977,1.6643,-.4428;3.4803,.8297,.4663;-1.2651,.5081,-.0184;-2.3337,-.24,.2675;3.0684,-.5589,.2298;3.2285,-1.1388,-1.1529;2.5612,-1.2827,1.2407;-4.6433,-1.0173,-.4086;-3.7428,.1214,.0075;4.2761,-1.1168,-1.4699;2.657,-.5653,-1.8896;2.8844,-2.1735,-1.1856;2.248,-2.3115,1.1043;2.4486,-.863,2.2347;3.3413,1.1882,1.4839;-1.3606,1.4736,-.5042;-.2618,.1705,.2157;-2.1754,-1.2256,.7041;-5.6708,-.682,-.5593;-4.6486,-1.805,.3532;-4.2896,-1.4775,-1.3375;-3.5594,2.1732,.5017;-5.2338,1.6222,-.0576;4.1626,1.3715,-1.4735;4.2745,2.6776,-.177; 120.107 0 1 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.5159,-.7047,-1.0729;.1262,-1.4986,-.654;1.2718,-.704,-.8427;-.584,2.047,-.7108;-1.4416,1.4259,.1385;2.1033,-.1343,.188;1.681,-.2744,1.6339;3.2814,.4588,-.123;-2.8194,-.4887,1.0688;-1.9658,.1088,-.0191;1.6685,-1.3245,1.9448;.6767,.1272,1.7925;2.368,.2611,2.2908;3.9421,.8449,.6438;3.6067,.5628,-1.1525;1.5993,-.531,-1.8653;-.2415,1.5961,-1.6326;-.1797,3.023,-.4722;-1.7294,1.9588,1.0427;-3.7987,-.8024,.6899;-2.9893,.219,1.8831;-2.352,-1.3838,1.5023;-1.2392,-.2129,-1.9983;-2.1095,-1.5957,-1.2622;-.0431,-1.8754,.3507;-.0006,-2.2814,-1.3977; ------------------- Title Card Required ------------------- 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 18 11 12 13 14 15 18 10 20 21 22 1.8714 1.4053 1.0839 1.0872 1.4069 1.0863 1.0872 3.3211 1.4416 1.0877 1.3574 1.0819 1.083 1.4262 1.0883 1.5128 1.3551 3.9518 1.0952 1.0932 1.0911 1.0833 1.0847 4.3216 1.5064 1.0959 1.0921 1.0989 1.5335 8.2246 calculate D2E/DX2 analyti|1.5135 1.339 calculate D2E/DX2 analyti|1.0997 1.0838 calculate D2E/DX2 analyti|1.0972 1.0845 calculate D2E/DX2 analyti|1.541 1.3382 calculate D2E/DX2 analyti|1.0959 1.0841 calculate D2E/DX2 analyti|1.0946 1.0835 calculate D2E/DX2 analyti|1.5441 4.7809 calculate D2E/DX2 analyti|1.5189 1.4676 calculate D2E/DX2 analyti|1.0968 1.0878 calculate D2E/DX2 analyti|1.5081 1.3355 calculate D2E/DX2 analyti|1.0959 1.085 calculate D2E/DX2 analyti|1.0985 1.0841 calculate D2E/DX2 analyti|1.3371 1.4777 calculate D2E/DX2 analyti|1.0882 1.0895 calculate D2E/DX2 analyti|1.51 1.5079 calculate D2E/DX2 analyti|1.336 1.3428 calculate D2E/DX2 analyti|2.7314 3.4092 calculate D2E/DX2 analyti|1.095 1.0947 calculate D2E/DX2 analyti|1.0948 1.0947 calculate D2E/DX2 analyti|1.0915 1.0909 calculate D2E/DX2 analyti|1.0852 1.0841 calculate D2E/DX2 analyti|1.0852 1.0848 calculate D2E/DX2 analyti|3.8506 3.3364 calculate D2E/DX2 analyti|1.5057 1.5102 calculate D2E/DX2 analyti|1.0968 1.0913 calculate D2E/DX2 analyti|1.0921 1.0959 calculate D2E/DX2 analyti|1.0965 1.0953 calculate D2E/DX2 analyti 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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 3 7 7 6 6 6 11 11 12 6 6 14 14 15 10 10 10 20 20 21 1 1 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 18 8 18 11 12 13 12 13 13 14 15 15 18 18 20 21 22 21 22 22 5 9 9 111.0161 99.1856 99.8079 117.3426 115.4794 111.2603 116.4138 102.5572 92.8691 116.5386 114.1977 111.3946 90.432 126.656 117.4571 88.0883 94.2339 115.8274 89.9334 56.2179 123.1328 122.845 120.6938 116.4307 125.8476 117.5701 116.5362 119.0562 120.6881 82.1253 120.1697 94.1492 111.2999 111.1687 110.7457 107.4949 107.867 108.1132 121.5878 121.3638 117.0477 109.522 96.1186 111.7324 111.6897 111.5297 107.7136 106.4543 107.4477 119.9869 119.56 119.6545 113.1619 71.6379 calculate D2E/DX2 analyti|110.0714 53.685 calculate D2E/DX2 analyti|109.8079 158.0878 calculate D2E/DX2 analyti|108.9293 121.5915 calculate D2E/DX2 analyti|109.2371 121.3449 calculate D2E/DX2 analyti|105.3309 117.057 calculate D2E/DX2 analyti|110.8368 62.8201 calculate D2E/DX2 analyti|109.0697 102.1804 calculate D2E/DX2 analyti|110.1283 105.6755 calculate D2E/DX2 analyti|109.5087 122.4306 calculate D2E/DX2 analyti|110.2295 121.0237 calculate D2E/DX2 analyti|106.9796 116.5457 calculate D2E/DX2 analyti|109.1331 110.9028 calculate D2E/DX2 analyti|113.4889 126.0982 calculate D2E/DX2 analyti|107.1656 118.6428 calculate D2E/DX2 analyti|112.6873 68.9888 calculate D2E/DX2 analyti|106.9536 89.4372 calculate D2E/DX2 analyti|107.0364 115.259 calculate D2E/DX2 analyti|112.503 144.1201 calculate D2E/DX2 analyti|109.2353 94.1827 calculate D2E/DX2 analyti|110.3456 23.1481 calculate D2E/DX2 analyti|109.6445 121.5923 calculate D2E/DX2 analyti|109.3326 121.3234 calculate D2E/DX2 analyti|105.5428 117.0807 calculate D2E/DX2 analyti|124.6469 126.0393 calculate D2E/DX2 analyti|116.3971 118.4409 calculate D2E/DX2 analyti|118.9543 115.4888 calculate D2E/DX2 analyti|118.174 118.805 calculate D2E/DX2 analyti|120.7212 119.6516 calculate D2E/DX2 analyti|52.9651 94.1509 calculate D2E/DX2 analyti|121.1044 121.5434 calculate D2E/DX2 analyti|79.5124 100.4954 calculate D2E/DX2 analyti|111.2518 111.0629 calculate D2E/DX2 analyti|111.773 111.1149 calculate D2E/DX2 analyti|111.0244 111.0226 calculate D2E/DX2 analyti|106.7123 107.1115 calculate D2E/DX2 analyti|107.912 108.1923 calculate D2E/DX2 analyti|107.9637 108.1828 calculate D2E/DX2 analyti|121.7224 121.7311 calculate D2E/DX2 analyti|121.5505 121.3627 calculate D2E/DX2 analyti|116.7272 116.906 calculate D2E/DX2 analyti|127.8448 97.485 calculate D2E/DX2 analyti|108.6081 91.4464 calculate D2E/DX2 analyti|110.9425 111.5805 calculate D2E/DX2 analyti|111.7551 110.6907 calculate D2E/DX2 analyti|111.0948 110.9739 calculate D2E/DX2 analyti|108.0706 108.1948 calculate D2E/DX2 analyti|106.5607 108.4305 calculate D2E/DX2 analyti|108.2119 106.7987 calculate D2E/DX2 analyti|121.3671 122.3266 calculate D2E/DX2 analyti|116.1718 122.0266 calculate D2E/DX2 analyti|122.4597 115.6364 calculate D2E/DX2 analyti A53 A54 A55 A56 4 4 4 4 18 18 18 18 6 6 8 8 19 19 19 19 -1 -2 -1 -2 145.1465 180.4413 189.8441 calculate D2E/DX2 analyti|6.6504 168.2368 calculate D2E/DX2 analyti|175.524 170.2667 calculate D2E/DX2 analyti|352.5392 182.2652 calculate D2E/DX2 analyti 60.5561 161.7336 67.9653 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 D78 D79 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 2 4 4 16 16 16 3 3 17 17 18 18 5 5 17 17 5 5 17 17 4 4 19 19 3 3 3 8 8 8 18 18 18 3 3 7 7 8 20 20 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 18 10 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 18 7 8 7 8 18 10 19 10 19 10 19 3 7 3 7 14 15 14 15 1 9 1 9 11 12 13 11 12 13 11 12 13 14 15 14 15 4 1 5 1 5 1 5 -81.38 47.0636 159.7298 42.7144 171.158 -76.1758 156.3376 -75.2188 37.4473 80.4115 -89.3216 -32.616 157.6508 -166.9309 23.336 20.9828 108.9212 -74.0152 -100.3101 -12.3716 164.692 127.5104 -144.5512 32.5124 31.04 -99.7527 158.5429 -95.6231 133.5843 31.8799 148.6155 17.8229 -83.8815 -5.7589 170.8759 -96.1436 83.3567 -100.0086 177.1359 -6.2294 86.7512 -45.9781 131.4584 2.5244 179.9608 -175.3935 2.0429 84.8241 -34.5344 -38.8123 -158.1708 -85.6383 147.3297 155.0988 28.0668 5.1669 174.8903 -172.293 -2.5696 63.8558 -55.9453 -176.1565 -112.7968 127.402 7.1908 147.146 27.3449 -92.8663 -176.7244 2.9389 -0.127 179.5362 145.2808 -66.5459 123.6865 172.7212 2.9536 52.4697 -117.2979 -45.8438 -51.9768 calculate D2E/DX2 analyti|74.7958 68.4139 calculate D2E/DX2 analyti|-168.0887 -169.2124 calculate D2E/DX2 analyti|76.295 106.297 calculate D2E/DX2 analyti|-163.0654 -133.3123 calculate D2E/DX2 analyti|-45.9499 -10.9386 calculate D2E/DX2 analyti|-168.187 177.968 calculate D2E/DX2 analyti|-47.5474 -61.6413 calculate D2E/DX2 analyti|69.5681 60.7324 calculate D2E/DX2 analyti|14.4905 18.5135 calculate D2E/DX2 analyti|-165.9227 -162.7101 calculate D2E/DX2 analyti|-108.2842 -1.9841 calculate D2E/DX2 analyti|71.3026 176.7923 calculate D2E/DX2 analyti|137.1513 178.9738 calculate D2E/DX2 analyti|-43.2619 -2.2498 calculate D2E/DX2 analyti|61.3328 8.7323 calculate D2E/DX2 analyti|-172.0898 87.3984 calculate D2E/DX2 analyti|-54.1475 -92.607 calculate D2E/DX2 analyti|-59.0461 -78.6744 calculate D2E/DX2 analyti|67.5313 -0.0083 calculate D2E/DX2 analyti|-174.5264 179.9864 calculate D2E/DX2 analyti|-176.4813 101.346 calculate D2E/DX2 analyti|-49.9039 -179.9878 calculate D2E/DX2 analyti|68.0383 0.0068 calculate D2E/DX2 analyti|-44.9088 160.1882 calculate D2E/DX2 analyti|-166.9114 -23.9964 calculate D2E/DX2 analyti|77.4893 147.9338 calculate D2E/DX2 analyti|-171.9429 38.2565 calculate D2E/DX2 analyti|66.0545 -145.928 calculate D2E/DX2 analyti|-49.5448 26.0021 calculate D2E/DX2 analyti|70.7076 -79.1886 calculate D2E/DX2 analyti|-51.2951 96.6269 calculate D2E/DX2 analyti|-166.8943 -91.443 calculate D2E/DX2 analyti|-55.1306 0.1043 calculate D2E/DX2 analyti|124.6223 -179.9271 calculate D2E/DX2 analyti|-103.6174 -104.2745 calculate D2E/DX2 analyti|69.5517 101.229 calculate D2E/DX2 analyti|-110.6954 -78.8024 calculate D2E/DX2 analyti|-173.1477 -179.8905 calculate D2E/DX2 analyti|6.6052 0.0781 calculate D2E/DX2 analyti|138.3655 75.7307 calculate D2E/DX2 analyti|14.6949 173.7824 calculate D2E/DX2 analyti|-164.8281 -8.341 calculate D2E/DX2 analyti|136.4654 -1.3165 calculate D2E/DX2 analyti|-43.0575 176.5601 calculate D2E/DX2 analyti|-108.2729 179.3876 calculate D2E/DX2 analyti|72.2042 -2.7357 calculate D2E/DX2 analyti|13.1603 -152.1353 calculate D2E/DX2 analyti|-108.9942 88.1514 calculate D2E/DX2 analyti|-120.1497 36.1789 calculate D2E/DX2 analyti|117.6958 -83.5344 calculate D2E/DX2 analyti|-170.0036 31.4334 calculate D2E/DX2 analyti|45.013 -85.7118 calculate D2E/DX2 analyti|82.6443 -149.4679 calculate D2E/DX2 analyti|-62.3391 93.387 calculate D2E/DX2 analyti|1.393 -37.6529 calculate D2E/DX2 analyti|-178.1675 143.4977 calculate D2E/DX2 analyti|-179.0954 144.4155 calculate D2E/DX2 analyti|1.3441 -34.4339 calculate D2E/DX2 analyti|63.0042 59.5787 calculate D2E/DX2 analyti|-56.1783 -59.5461 calculate D2E/DX2 analyti|-176.7963 -179.9951 calculate D2E/DX2 analyti|-116.7477 -120.3893 calculate D2E/DX2 analyti|124.0698 120.4859 calculate D2E/DX2 analyti|3.4518 0.0369 calculate D2E/DX2 analyti|100.4421 160.2909 calculate D2E/DX2 analyti|-18.7404 41.1661 calculate D2E/DX2 analyti|-139.3584 -79.2829 calculate D2E/DX2 analyti|179.5735 -179.8856 calculate D2E/DX2 analyti|-0.3986 -0.0576 calculate D2E/DX2 analyti|-0.6809 0.0821 calculate D2E/DX2 analyti|179.347 179.9101 calculate D2E/DX2 analyti|65.6159 -167.7681 calculate D2E/DX2 analyti|-57.1764 -0.2574 calculate D2E/DX2 analyti|122.4054 178.5958 calculate D2E/DX2 analyti|-177.8619 -120.8097 calculate D2E/DX2 analyti|1.72 58.0434 calculate D2E/DX2 analyti|61.1666 120.7893 calculate D2E/DX2 analyti|-119.2515 -60.3576 calculate D2E/DX2 analyti 326 A 316 A 488 326 514.3102067580 26 1.00e+00 60 F Berny optimization. saddle point Step number 46 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02213 0.00014 0.00156 0.00167 0.00410 0.00685 0.00950 0.01148 0.01213 0.01364 0.01449 0.01492 0.01606 0.01824 0.01986 0.02072 0.02465 0.02616 0.03218 0.03427 0.03668 0.03837 0.04445 0.04543 0.04570 0.04771 0.05537 0.05590 0.05688 0.05838 0.06183 0.06662 0.06893 0.07573 0.08592 0.09771 0.10995 0.11678 0.11894 0.12055 0.12299 0.13300 0.14264 0.14317 0.14469 0.15724 0.16055 0.19816 0.27530 0.29821 0.30256 0.31779 0.31968 0.32837 0.32987 0.33471 0.33650 0.34068 0.34296 0.34333 0.34428 0.34648 0.34919 0.35112 0.35558 0.35579 0.35913 0.36455 0.39745 0.42229 0.50188 0.51114 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 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R1 R8 D23 D22 D24 1 0.59108 0.27446 -0.26091 -0.21519 -0.19682 D12 D13 A2 A9 R18 5.051314552e-09 -5.33190015e-08 Linear search 1 2 0.00023944 0.00000003 0.00000003 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 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 D78 D79 3.91551 2.63850 2.04623 2.05313 2.65055 2.04789 2.04886 4.68077 2.77217 2.05151 2.59713 2.04136 2.04715 2.66481 2.05540 2.85287 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0.00001 -0.00002 0.00010 0.00005 0.00000 -0.00002 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00025 -0.00002 -0.00000 -0.00000 0.00001 -0.00009 -0.00002 0.00001 -0.00005 0.00006 0.00005 0.00004 0.00006 -0.00009 -0.00002 0.00003 -0.00002 -0.00008 -0.00006 0.00008 -0.00002 -0.00000 0.00003 0.00003 -0.00003 -0.00023 0.00004 0.00006 -0.00003 -0.00007 -0.00000 0.00007 -0.00002 0.00002 0.00005 0.00000 -0.00014 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00014 0.00015 -0.00002 -0.00003 0.00005 0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00007 0.00020 0.00009 0.00020 -0.00035 -0.00032 -0.00035 -0.00043 -0.00040 -0.00043 -0.00039 -0.00035 -0.00038 0.00003 -0.00013 0.00013 -0.00003 0.00001 -0.00014 0.00032 0.00020 0.00034 0.00023 0.00011 0.00025 0.00025 0.00013 0.00027 -0.00017 -0.00020 -0.00019 -0.00006 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00000 0.00007 0.00014 -0.00014 -0.00007 -0.00015 -0.00008 -0.00001 -0.00009 -0.00008 -0.00011 -0.00009 0.00015 0.00016 -0.00004 -0.00011 -0.00009 -0.00016 -0.00012 -0.00014 -0.00014 -0.00016 0.00012 0.00027 0.00011 0.00026 0.00034 0.00034 0.00033 0.00027 0.00027 0.00026 0.00032 0.00032 0.00031 -0.00011 -0.00009 -0.00004 -0.00002 -0.00000 -0.00021 -0.00036 -0.00020 -0.00036 -0.00019 -0.00034 0.00007 0.00007 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00021 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00010 0.00005 0.00000 -0.00002 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00025 -0.00002 -0.00000 -0.00000 0.00001 -0.00009 -0.00002 0.00001 -0.00005 0.00006 0.00005 0.00004 0.00006 -0.00009 -0.00002 0.00003 -0.00002 -0.00008 -0.00006 0.00008 -0.00002 -0.00000 0.00003 0.00003 -0.00003 -0.00023 0.00004 0.00006 -0.00003 -0.00007 -0.00000 0.00007 -0.00002 0.00002 0.00005 0.00000 -0.00014 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00014 0.00015 -0.00002 -0.00003 0.00005 0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00007 0.00020 0.00009 0.00020 -0.00035 -0.00032 -0.00035 -0.00043 -0.00040 -0.00043 -0.00039 -0.00035 -0.00038 0.00003 -0.00013 0.00013 -0.00003 0.00001 -0.00014 0.00032 0.00020 0.00034 0.00023 0.00011 0.00025 0.00025 0.00013 0.00027 -0.00017 -0.00020 -0.00019 -0.00006 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00000 0.00007 0.00014 -0.00014 -0.00007 -0.00015 -0.00008 -0.00001 -0.00009 -0.00008 -0.00011 -0.00009 0.00015 0.00016 -0.00004 -0.00011 -0.00009 -0.00016 -0.00012 -0.00014 -0.00014 -0.00016 0.00012 0.00027 0.00011 0.00026 0.00034 0.00034 0.00033 0.00027 0.00027 0.00026 0.00032 0.00032 0.00031 -0.00011 -0.00009 -0.00004 -0.00002 -0.00000 -0.00021 -0.00036 -0.00020 -0.00036 -0.00019 -0.00034 3.91558 2.63856 2.04623 2.05312 2.65052 2.04789 2.04887 4.68098 2.77214 2.05151 2.59712 2.04137 2.04713 2.66491 2.05546 2.85288 2.54331 5.91338 2.06955 2.06747 2.06189 2.04784 2.05037 6.43862 2.85512 2.07556 2.06555 2.06441 1.85852 1.58968 1.77864 2.07753 2.06951 1.98112 1.99629 1.68818 1.58647 2.07017 2.04208 1.98412 1.78388 2.17419 2.04518 1.70146 1.53867 2.00220 1.75310 1.36028 1.84479 2.12661 2.10146 2.01719 2.15253 2.06178 2.05177 2.06934 2.10773 1.21681 2.10548 1.95705 1.94293 1.93999 1.93481 1.87022 1.88261 1.89072 2.12162 2.12086 2.04070 2.14722 1.44249 1.94399 1.95074 1.93963 1.86968 1.87181 1.88431 2.07054 2.09779 2.08703 2.52604 1.32739 2.84135 1.58487 -0.96831 1.22470 -3.06924 1.13977 -2.95040 -0.96116 3.13492 -0.95525 1.03399 1.08774 -1.80161 -0.67095 2.72290 3.07684 0.18750 0.06275 1.94978 -1.58227 -1.91267 -0.02563 2.72550 1.88648 -2.50967 0.24147 0.80333 -1.30177 3.00072 -1.42858 2.74950 0.76882 2.85286 0.74775 -1.23294 -0.34777 2.75582 -2.17755 1.58016 -1.59944 -3.10741 -0.00382 1.34600 -0.95791 1.98091 0.47684 -2.86754 -2.97009 -0.03128 1.78243 -0.19825 -0.39612 -2.37680 -1.03073 3.04296 2.93082 0.72133 0.02095 2.91188 -2.91895 -0.02802 1.10107 -0.98243 -3.08642 -2.00256 2.19711 0.09313 2.46575 0.38224 -1.72174 -3.10984 0.02696 -0.00704 3.12976 2.76509 1.22043 -1.66654 -0.87035 2.52587 -2.97677 0.41945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001139 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.413387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 18 11 12 13 14 15 18 10 20 21 22 2.072 1.3962 1.0828 1.0865 1.4026 1.0837 1.0842 2.477 1.467 1.0856 1.3743 1.0802 1.0833 1.4102 1.0877 1.5097 1.3459 3.1294 1.0952 1.0941 1.0911 1.0837 1.085 3.4073 1.5109 1.0983 1.093 1.0924 1.5335 8.2246 -DE/DX = 0.0|1.5135 1.339 -DE/DX = 0.0|1.0997 1.0838 -DE/DX = 0.0|1.0972 1.0845 -DE/DX = 0.0|1.541 1.3382 -DE/DX = 0.0|1.0959 1.0841 -DE/DX = 0.0|1.0946 1.0835 -DE/DX = 0.0|1.5441 4.7809 -DE/DX = 0.0|1.5189 1.4676 -DE/DX = 0.0|1.0968 1.0878 -DE/DX = 0.0|1.5081 1.3355 -DE/DX = 0.0|1.0959 1.085 -DE/DX = 0.0|1.0985 1.0841 -DE/DX = 0.0|1.3371 1.4777 -DE/DX = 0.0|1.0882 1.0895 -DE/DX = 0.0|1.51 1.5079 -DE/DX = 0.0|1.336 1.3428 -DE/DX = 0.0|2.7314 3.4092 -DE/DX = 0.0|1.095 1.0947 -DE/DX = 0.0|1.0948 1.0947 -DE/DX = 0.0|1.0915 1.0909 -DE/DX = 0.0|1.0852 1.0841 -DE/DX = 0.0|1.0852 1.0848 -DE/DX = 0.0|3.8506 3.3364 -DE/DX = 0.0|1.5057 1.5102 -DE/DX = 0.0|1.0968 1.0913 -DE/DX = 0.0|1.0921 1.0959 -DE/DX = 0.0|1.0965 1.0953 -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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 3 7 7 6 6 6 11 11 12 6 6 14 14 15 10 10 10 20 20 21 1 1 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 18 8 18 11 12 13 12 13 13 14 15 15 18 18 20 21 22 21 22 22 5 9 9 106.4901 91.0828 101.908 119.0366 118.5706 113.5068 114.3769 96.7222 90.9035 118.6131 117.0012 113.6829 102.2129 124.5757 117.1761 97.4876 88.159 114.716 100.4439 77.9399 105.7121 121.8434 120.4015 115.5785 123.3348 118.1311 117.554 118.5658 120.763 69.7155 120.6348 112.1392 111.322 111.1522 110.8566 107.1555 107.8659 108.3303 121.5597 121.5157 116.9241 123.0347 82.6399 111.3835 111.7706 111.1297 107.1236 107.2467 107.9642 118.6338 120.1931 119.5766 113.1619 71.6379 -DE/DX = 0.0|110.0714 53.685 -DE/DX = 0.0|109.8079 158.0878 -DE/DX = 0.0|108.9293 121.5915 -DE/DX = 0.0|109.2371 121.3449 -DE/DX = 0.0|105.3309 117.057 -DE/DX = 0.0|110.8368 62.8201 -DE/DX = 0.0|109.0697 102.1804 -DE/DX = 0.0|110.1283 105.6755 -DE/DX = 0.0|109.5087 122.4306 -DE/DX = 0.0|110.2295 121.0237 -DE/DX = 0.0|106.9796 116.5457 -DE/DX = 0.0|109.1331 110.9028 -DE/DX = 0.0|113.4889 126.0982 -DE/DX = 0.0|107.1656 118.6428 -DE/DX = 0.0|112.6873 68.9888 -DE/DX = 0.0|106.9536 89.4372 -DE/DX = 0.0|107.0364 115.259 -DE/DX = 0.0|112.503 144.1201 -DE/DX = 0.0|109.2353 94.1827 -DE/DX = 0.0|110.3456 23.1481 -DE/DX = 0.0|109.6445 121.5923 -DE/DX = 0.0|109.3326 121.3234 -DE/DX = 0.0|105.5428 117.0807 -DE/DX = 0.0|124.6469 126.0393 -DE/DX = 0.0|116.3971 118.4409 -DE/DX = 0.0|118.9543 115.4888 -DE/DX = 0.0|118.174 118.805 -DE/DX = 0.0|120.7212 119.6516 -DE/DX = 0.0|52.9651 94.1509 -DE/DX = 0.0|121.1044 121.5434 -DE/DX = 0.0|79.5124 100.4954 -DE/DX = 0.0|111.2518 111.0629 -DE/DX = 0.0|111.773 111.1149 -DE/DX = 0.0|111.0244 111.0226 -DE/DX = 0.0|106.7123 107.1115 -DE/DX = 0.0|107.912 108.1923 -DE/DX = 0.0|107.9637 108.1828 -DE/DX = 0.0|121.7224 121.7311 -DE/DX = 0.0|121.5505 121.3627 -DE/DX = 0.0|116.7272 116.906 -DE/DX = 0.0|127.8448 97.485 -DE/DX = 0.0|108.6081 91.4464 -DE/DX = 0.0|110.9425 111.5805 -DE/DX = 0.0|111.7551 110.6907 -DE/DX = 0.0|111.0948 110.9739 -DE/DX = 0.0|108.0706 108.1948 -DE/DX = 0.0|106.5607 108.4305 -DE/DX = 0.0|108.2119 106.7987 -DE/DX = 0.0|121.3671 122.3266 -DE/DX = 0.0|116.1718 122.0266 -DE/DX = 0.0|122.4597 115.6364 -DE/DX = 0.0 A53 A54 A55 4 4 4 18 18 18 6 6 8 19 19 19 -1 -2 -1 144.7273 180.4413 189.8441 -DE/DX = 0.0|6.6504 168.2368 -DE/DX = 0.0|175.524 170.2667 -DE/DX = 0.0 76.0428 162.7921 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 D78 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 2 4 4 16 16 16 3 3 17 17 18 18 5 5 17 17 5 5 17 17 4 4 19 19 3 3 3 8 8 8 18 18 18 3 3 7 7 8 20 20 21 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 18 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 18 7 8 7 8 18 10 19 10 19 10 19 3 7 3 7 14 15 14 15 1 9 1 9 11 12 13 11 12 13 11 12 13 14 15 14 15 4 1 5 1 5 1 -55.46 70.1886 -175.8348 65.3287 -169.0227 -55.0461 179.6396 -54.7118 59.2649 62.3209 -103.2173 -38.4497 156.0121 176.2892 10.7511 3.5766 111.7027 -90.6772 -109.6009 -1.4748 156.1453 108.0733 -143.8005 13.8195 46.0371 -74.5743 171.9397 -81.8478 157.5408 44.0548 163.4621 42.8506 -70.6353 -19.9255 157.8928 -124.7723 90.5447 -91.6369 -178.0326 -0.2142 77.1207 -54.8788 113.502 27.3268 -164.2924 -170.1823 -1.8015 102.1285 -11.3524 -22.6906 -136.1716 -59.0499 174.3568 167.9318 41.3385 1.1936 166.8229 -167.2497 -1.6205 63.0674 -56.3085 -176.8574 -114.7539 125.8702 5.3214 141.2587 21.8828 -98.666 -178.1741 1.5499 -0.401 179.323 158.4281 69.9375 -95.4647 -49.8556 144.7423 -170.5455 -45.8438 -51.9768 -DE/DX = 0.0|74.7958 68.4139 -DE/DX = 0.0|-168.0887 -169.2124 -DE/DX = 0.0|76.295 106.297 -DE/DX = 0.0|-163.0654 -133.3123 -DE/DX = 0.0|-45.9499 -10.9386 -DE/DX = 0.0|-168.187 177.968 -DE/DX = 0.0|-47.5474 -61.6413 -DE/DX = 0.0|69.5681 60.7324 -DE/DX = 0.0|14.4905 18.5135 -DE/DX = 0.0|-165.9227 -162.7101 -DE/DX = 0.0|-108.2842 -1.9841 -DE/DX = 0.0|71.3026 176.7923 -DE/DX = 0.0|137.1513 178.9738 -DE/DX = 0.0|-43.2619 -2.2498 -DE/DX = 0.0|61.3328 8.7323 -DE/DX = 0.0|-172.0898 87.3984 -DE/DX = 0.0|-54.1475 -92.607 -DE/DX = 0.0|-59.0461 -78.6744 -DE/DX = 0.0|67.5313 -0.0083 -DE/DX = 0.0|-174.5264 179.9864 -DE/DX = 0.0|-176.4813 101.346 -DE/DX = 0.0|-49.9039 -179.9878 -DE/DX = 0.0|68.0383 0.0068 -DE/DX = 0.0|-44.9088 160.1882 -DE/DX = 0.0|-166.9114 -23.9964 -DE/DX = 0.0|77.4893 147.9338 -DE/DX = 0.0|-171.9429 38.2565 -DE/DX = 0.0|66.0545 -145.928 -DE/DX = 0.0|-49.5448 26.0021 -DE/DX = 0.0|70.7076 -79.1886 -DE/DX = 0.0|-51.2951 96.6269 -DE/DX = 0.0|-166.8943 -91.443 -DE/DX = 0.0|-55.1306 0.1043 -DE/DX = 0.0|124.6223 -179.9271 -DE/DX = 0.0|-103.6174 -104.2745 -DE/DX = 0.0|69.5517 101.229 -DE/DX = 0.0|-110.6954 -78.8024 -DE/DX = 0.0|-173.1477 -179.8905 -DE/DX = 0.0|6.6052 0.0781 -DE/DX = 0.0|138.3655 75.7307 -DE/DX = 0.0|14.6949 173.7824 -DE/DX = 0.0|-164.8281 -8.341 -DE/DX = 0.0|136.4654 -1.3165 -DE/DX = 0.0|-43.0575 176.5601 -DE/DX = 0.0|-108.2729 179.3876 -DE/DX = 0.0|72.2042 -2.7357 -DE/DX = 0.0|13.1603 -152.1353 -DE/DX = 0.0|-108.9942 88.1514 -DE/DX = 0.0|-120.1497 36.1789 -DE/DX = 0.0|117.6958 -83.5344 -DE/DX = 0.0|-170.0036 31.4334 -DE/DX = 0.0|45.013 -85.7118 -DE/DX = 0.0|82.6443 -149.4679 -DE/DX = 0.0|-62.3391 93.387 -DE/DX = 0.0|1.393 -37.6529 -DE/DX = 0.0|-178.1675 143.4977 -DE/DX = 0.0|-179.0954 144.4155 -DE/DX = 0.0|1.3441 -34.4339 -DE/DX = 0.0|63.0042 59.5787 -DE/DX = 0.0|-56.1783 -59.5461 -DE/DX = 0.0|-176.7963 -179.9951 -DE/DX = 0.0|-116.7477 -120.3893 -DE/DX = 0.0|124.0698 120.4859 -DE/DX = 0.0|3.4518 0.0369 -DE/DX = 0.0|100.4421 160.2909 -DE/DX = 0.0|-18.7404 41.1661 -DE/DX = 0.0|-139.3584 -79.2829 -DE/DX = 0.0|179.5735 -179.8856 -DE/DX = 0.0|-0.3986 -0.0576 -DE/DX = 0.0|-0.6809 0.0821 -DE/DX = 0.0|179.347 179.9101 -DE/DX = 0.0|65.6159 -167.7681 -DE/DX = 0.0|-57.1764 -0.2574 -DE/DX = 0.0|122.4054 178.5958 -DE/DX = 0.0|-177.8619 -120.8097 -DE/DX = 0.0|1.72 58.0434 -DE/DX = 0.0|61.1666 120.7893 -DE/DX = 0.0 1 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 0 120.107 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.5159,-.7047,-1.0729;.1262,-1.4986,-.654;1.2718,-.704,-.8427;-.584,2.047,-.7108;-1.4416,1.4259,.1385;2.1033,-.1343,.188;1.681,-.2744,1.6339;3.2814,.4588,-.123;-2.8194,-.4887,1.0688;-1.9658,.1088,-.0191;1.6685,-1.3245,1.9448;.6767,.1272,1.7925;2.368,.2611,2.2909;3.9421,.8449,.6438;3.6067,.5628,-1.1525;1.5993,-.531,-1.8653;-.2415,1.5961,-1.6326;-.1797,3.023,-.4722;-1.7294,1.9588,1.0427;-3.7987,-.8024,.6899;-2.9893,.219,1.8831;-2.352,-1.3838,1.5023;-1.2392,-.2129,-1.9983;-2.1095,-1.5957,-1.2621;-.0431,-1.8754,.3507;-.0006,-2.2814,-1.3977; 0.000000 1.871394 0.000000 2.797152 1.406924 0.000000 2.927754 3.616529 3.321052 0.000000 2.452039 3.411570 3.586293 1.357423 0.000000 3.874807 2.545475 1.441613 3.576060 3.873466 0.000000 4.210934 3.025005 2.546633 4.002109 3.857202 1.512839 0.000000 5.026984 3.750883 2.430787 4.220182 4.828169 1.355138 2.487105 0.000000 2.516499 3.558721 4.520816 3.820200 2.535631 5.013481 4.540785 6.287967 0.000000 1.405286 2.713527 3.438101 2.478781 1.426245 4.081630 4.022175 5.259893 1.506398 0.000000 4.430735 3.027062 2.883141 4.847021 4.527779 2.166096 1.095236 3.171326 4.648409 4.372585 0.000000 3.702672 2.988565 2.826452 3.397273 2.984887 2.162901 1.093177 3.250187 3.622927 3.203821 1.764777 0.000000 5.228063 4.098142 3.457172 4.573192 4.528038 2.156022 1.091056 2.588420 5.381942 4.913330 1.767257 1.768350 0.000000 5.927738 4.662362 3.426242 4.875021 5.438538 2.132527 2.710353 1.083251 6.904884 5.990340 3.401209 3.535222 2.351906 0.000000 5.277689 4.075772 2.674431 4.467718 5.281810 2.131412 3.489017 1.084657 6.880031 5.704668 4.112357 4.177029 3.671753 1.848916 0.000000 3.219047 2.138589 1.087652 3.570116 4.134186 2.151149 3.509553 2.616303 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1.098917 2.166071 4.045287 3.397111 5.060302 6.732062 6.807634 5.261278 4.812687 5.295069 3.431000 1.758083 1.766354 0.000000 1.083882 2.307489 2.807459 2.682271 2.700495 3.994882 4.660959 4.940114 3.461259 2.132801 5.023859 4.261046 5.624432 5.911514 4.980008 2.859354 2.098028 3.731303 3.768872 3.758340 4.279562 3.855373 0.000000 1.087210 2.318902 3.521919 3.987576 3.396746 4.688956 4.949779 5.880525 2.676338 2.114561 4.962999 4.479009 6.009952 6.797840 6.111126 3.905406 3.716738 5.067574 4.253361 2.700621 3.736253 2.783158 1.792043 0.000000 2.359283 1.086332 2.127280 4.099362 3.591555 2.768583 2.679958 4.089676 3.185321 2.787539 2.402992 2.570403 3.760630 4.834035 4.639557 3.068499 4.002995 4.968864 4.245359 3.920539 3.926118 2.626571 3.116484 2.636144 0.000000 2.210820 1.087169 2.101254 4.421305 4.263893 3.398654 4.005789 4.461525 4.152526 3.387624 3.856684 4.054286 5.067557 5.430109 4.600215 2.417065 3.892074 5.387491 5.188811 4.579467 5.093935 3.839966 2.484701 2.221720 1.795468 0.000000 C10H16 C1 1 C1 1 C1 1 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 0 120.107 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.5159,-.7047,-1.0729;.1262,-1.4986,-.654;1.2718,-.704,-.8427;-.584,2.047,-.7108;-1.4416,1.4259,.1385;2.1033,-.1343,.188;1.681,-.2744,1.6339;3.2814,.4588,-.123;-2.8194,-.4887,1.0688;-1.9658,.1088,-.0191;1.6685,-1.3245,1.9448;.6767,.1272,1.7925;2.368,.2611,2.2909;3.9421,.8449,.6438;3.6067,.5628,-1.1525;1.5993,-.531,-1.8653;-.2415,1.5961,-1.6326;-.1797,3.023,-.4722;-1.7294,1.9588,1.0427;-3.7987,-.8024,.6899;-2.9893,.219,1.8831;-2.352,-1.3838,1.5023;-1.2392,-.2129,-1.9983;-2.1095,-1.5957,-1.2621;-.0431,-1.8754,.3507;-.0006,-2.2814,-1.3977; 1.8817756 0.8039538 0.7591077 -10.18411 -10.18212 -10.18061 -10.17976 -10.17302 -10.17284 -10.17076 -10.16717 -10.16088 -10.15033 -0.83154 -0.81270 -0.75307 -0.73694 -0.69150 -0.68305 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2.75164 2.76780 2.78050 2.79672 2.80750 2.82895 2.84712 2.86632 2.89976 2.91190 2.91636 2.92998 2.96214 2.99755 3.00929 3.03172 3.04123 3.08457 3.13018 3.14915 3.21096 3.28751 3.31082 3.37314 3.47718 3.50624 3.57039 3.64643 3.67735 3.76485 3.77780 3.78628 3.81013 3.82540 3.83079 3.85277 3.86775 4.05703 4.07642 4.31441 4.33433 4.41836 4.46893 23.71497 23.73775 23.90095 23.92282 23.96056 23.97770 24.05174 24.07846 24.19327 24.19955 1-A. 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.552560 -0.404938 -0.165278 -0.476572 -0.105071 0.801486 -0.908431 -0.400357 -0.664221 0.668656 0.155570 0.158442 0.136934 0.117812 0.113674 0.112105 0.129727 0.136424 0.110877 0.157225 0.135020 0.138313 0.157802 0.144473 0.137425 0.165464 -0.00000 -1.1028 -0.8476 0.2002 1.4053 -68.7186 -64.8045 -61.6202 3.6988 -1.1751 1.8019 -3.6708 0.2433 3.4275 3.6988 -1.1751 1.8019 -11.3534 -2.9582 -3.8327 -4.0724 0.2314 6.6206 3.0858 -1.5866 2.9722 -4.6600 -1628.0054 -533.8682 -440.9343 48.0482 -4.2066 14.9919 12.2025 -4.7743 8.0192 -374.7446 -328.3700 -162.6732 12.6198 -2.0378 4.0577 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 0 120.107 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.7973,-.686,-1.0385;.1541,-1.377,-.95;1.1254,-.3656,-.9166;-.2583,1.6874,-.8404;-1.1732,1.3355,.1229;1.9758,-.066,.2405;1.5346,-.5426,1.6034;3.146,.5806,.0858;-2.7177,-.2956,1.2754;-1.9643,.1703,.0515;1.4884,-1.6359,1.6472;.5366,-.1674,1.8488;2.2275,-.2056,2.3759;3.7979,.7827,.9275;3.4821,.9197,-.8885;1.518,-.0236,-1.8692;-.3678,1.3795,-1.87;.4346,2.5019,-.6669;-1.1583,1.8766,1.0663;-2.1509,-1.0561,1.8293;-3.6814,-.7399,1.0135;-2.9044,.5332,1.9622;-1.624,-.2609,-2.0192;-2.3626,-1.6135,-1.062;.0272,-2.0038,-.0752;.0272,-1.9068,-1.8875; 0.000000 2.071999 0.000000 2.942701 1.402608 0.000000 2.835647 3.093952 2.476959 0.000000 2.413513 3.204830 3.042747 1.374342 0.000000 4.031952 2.540598 1.466968 3.038804 3.448920 0.000000 4.254557 3.020218 2.559113 3.762887 3.612712 1.509676 0.000000 5.225357 3.722423 2.446032 3.697576 4.384877 1.345870 2.482173 0.000000 2.520720 3.790751 4.424893 3.802353 2.524782 4.811792 4.272090 6.047002 0.000000 1.396232 2.808023 3.281863 2.450995 1.410157 3.951714 3.893383 5.126822 1.510873 0.000000 4.348701 2.931418 2.884215 4.503744 4.270573 2.163519 1.095154 3.177802 4.430182 4.210690 0.000000 3.748657 3.072925 2.834325 3.362111 2.856784 2.160576 1.094058 3.236720 3.306957 3.098157 1.761579 0.000000 5.299767 4.090582 3.475748 4.484070 4.360740 2.154657 1.091104 2.589620 5.066975 4.807772 1.767217 1.771529 0.000000 6.109727 4.633241 3.444132 4.516291 5.066120 2.124243 2.708504 1.083671 6.613442 5.860483 3.420756 3.519592 2.353882 0.000000 5.520223 4.044021 2.684592 3.818678 4.782061 2.124918 3.484330 1.085008 6.678148 5.577483 4.115313 4.165374 3.673754 1.848351 0.000000 3.481393 2.129970 1.085614 2.672286 3.613647 2.159240 3.511167 2.614839 5.282458 3.981606 3.868552 3.848007 4.307801 3.697258 2.389398 0.000000 2.645994 2.952457 2.486791 1.080241 2.149955 3.469400 4.402050 4.100046 4.268736 2.775465 4.990932 4.127999 5.222619 5.053291 3.999589 2.350523 0.000000 3.909227 3.899278 2.960095 1.083304 2.137576 3.129414 3.953886 3.407302 4.640672 3.421521 4.856675 3.669366 4.450118 4.099981 3.440895 2.999518 1.830562 0.000000 3.377211 4.046477 3.764967 2.116944 1.087673 3.778725 3.659604 4.600888 2.682130 2.142566 4.436263 2.768192 4.184974 5.077421 5.125484 4.403485 3.081261 2.435692 0.000000 2.913089 3.625007 4.330192 4.270308 3.096345 4.531441 3.727903 5.811634 1.098341 2.167763 3.689708 2.830676 4.493562 6.291459 6.558995 5.310885 4.774527 5.057131 3.188662 0.000000 2.786316 4.355773 5.193350 4.587649 3.375163 5.749448 5.252965 7.015553 1.093044 2.168526 5.285062 4.337905 6.087435 7.633249 7.595270 5.988089 4.877153 5.502234 3.635223 1.762968 0.000000 3.422934 4.635147 5.033358 4.023491 2.650230 5.209598 4.581563 6.334842 1.092431 2.160117 4.909308 3.513444 5.201259 6.786297 7.004514 5.877695 4.672941 4.683668 2.378220 1.763873 1.767685 0.000000 1.082820 2.355945 2.964086 2.655272 2.709272 4.254772 4.814438 5.281289 3.471590 2.142332 5.002043 4.431491 5.844107 6.258556 5.361413 3.154548 2.071511 3.701239 3.782313 3.964902 3.695864 4.256907 0.000000 1.086470 2.530339 3.707393 3.920898 3.393470 4.786819 4.841421 6.039598 2.706781 2.140287 4.708626 4.355419 5.905138 6.903103 6.372485 4.270723 3.686527 4.991698 4.261566 2.952136 2.609596 3.748032 1.814219 0.000000 2.448112 1.083696 2.144188 3.780460 3.554082 2.766137 2.687853 4.053594 3.503834 2.951087 2.288458 2.708021 3.752643 4.794598 4.598317 3.059778 3.850220 4.562574 4.214942 3.044539 4.066524 4.379682 3.089247 2.614888 0.000000 2.353624 1.084212 2.126893 3.754441 3.999387 3.422539 4.039671 4.450592 4.487136 3.469867 3.834387 4.152640 5.090331 5.419963 4.574215 2.401949 3.309970 4.592576 4.944085 4.391102 4.850853 5.419179 2.335108 2.545321 1.814887 0.000000 C10H16 C1 1 C1 1 C1 1 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 0 120.107 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.8201,.9091,-.7976;.0989,.6829,-1.5457;1.114,.8264,-.5886;-.1773,1.1333,1.5028;-1.1061,.1288,1.3718;1.9779,-.2634,-.1216;1.5172,-1.6868,-.3233;3.1755,-.0024,.4345;-2.7203,-1.2892,.0458;-1.948,-.0065,.2487;1.4227,-1.9277,-1.3875;.5371,-1.853,.1334;2.2251,-2.3904,.1176;3.8364,-.7982,.7572;3.5254,1.0148,.5763;1.5206,1.8223,-.4424;-.3013,2.0909,1.0184;.5511,1.1054,2.3041;-1.0664,-.7011,2.0737;-2.1872,-1.9757,-.6257;-3.7029,-1.1052,-.3961;-2.8694,-1.813,.9928;-1.629,1.9493,-.5654;-2.426,.7682,-1.6884;-.0549,-.2901,-1.9973;-.0522,1.5097,-2.2307; 1.9770155 0.8479417 0.8317772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.30D-14 1.23D-09 XBig12= 1.40D-01 1.22D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.30D-14 1.23D-09 XBig12= 2.15D-02 6.13D-02. 75 vectors produced by pass 2 Test12= 1.30D-14 1.23D-09 XBig12= 1.79D-04 1.92D-03. 75 vectors produced by pass 3 Test12= 1.30D-14 1.23D-09 XBig12= 6.07D-07 9.95D-05. 75 vectors produced by pass 4 Test12= 1.30D-14 1.23D-09 XBig12= 1.08D-09 2.92D-06. 60 vectors produced by pass 5 Test12= 1.30D-14 1.23D-09 XBig12= 1.29D-12 1.22D-07. 10 vectors produced by pass 6 Test12= 1.30D-14 1.23D-09 XBig12= 1.28D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 445 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009909741 0.002296745 -0.002194864 0.009498584 -0.005106078 0.000890743 -0.003293019 0.003645880 -0.000048394 0.004222405 -0.001643928 0.001490055 -0.001783085 0.000764166 -0.000184356 0.001603056 -0.000020805 0.000889115 0.000095731 -0.000109442 -0.000032070 -0.000367307 -0.000352962 -0.000007124 0.000123462 -0.000336167 0.000252040 0.000779959 0.000674269 0.000154792 -0.000126232 -0.000019954 -0.000053448 -0.000010754 0.000048121 -0.000013275 0.000078507 -0.000100424 0.000020467 -0.000082052 0.000226147 -0.000001626 0.000067291 -0.000087811 -0.000004897 0.000753913 -0.001064533 0.000000922 -0.001497548 0.000916512 -0.000965018 0.000159692 -0.000027383 0.000034918 -0.000494726 0.000370445 -0.000291035 0.000063664 -0.000041919 -0.000057267 -0.000118159 0.000070739 -0.000058948 0.000056059 0.000200686 0.000015577 0.000371247 -0.000075089 -0.000277067 0.000688437 -0.000951221 0.001086564 -0.000992114 0.000311560 0.000188877 0.000112731 0.000412449 -0.000834680 0.009909741 0.001935374 9 -390.689827158 PT20582.200S 2024-11-13T04:08:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.250285 -0.102049 -0.053173 -0.210421 0.005806 0.801486 -0.457485 -0.168871 -0.233664 0.668656 -0.00000 -10.18043 -10.17892 -10.17832 -10.17791 -10.17740 -10.17373 -10.16839 -10.16786 -10.16220 -10.14849 -0.83139 -0.81084 -0.74102 -0.73872 -0.69000 -0.68406 -0.61689 -0.60192 -0.52743 -0.51344 -0.48509 -0.47010 -0.45652 -0.44649 -0.42710 -0.41355 -0.40754 -0.39897 -0.38496 -0.37946 -0.36865 -0.35798 -0.35546 -0.34558 -0.33453 -0.27562 -0.25380 -0.19277 -0.05160 -0.00864 0.00017 0.01251 0.01628 0.02233 0.03123 0.03676 0.04124 0.04229 0.04700 0.05901 0.06057 0.06418 0.07561 0.07926 0.08197 0.08659 0.08998 0.09797 0.10037 0.10926 0.11228 0.12243 0.12492 0.12888 0.13281 0.14289 0.14871 0.15611 0.15667 0.16248 0.16838 0.17539 0.17842 0.18251 0.18894 0.19313 0.19782 0.19925 0.20719 0.21244 0.21527 0.21885 0.22169 0.22189 0.23192 0.23516 0.24698 0.24753 0.25087 0.25912 0.26270 0.27014 0.27663 0.28908 0.29764 0.30339 0.31470 0.31516 0.31879 0.33803 0.34175 0.36769 0.37374 0.39213 0.40127 0.40579 0.43117 0.43713 0.45576 0.47452 0.48507 0.49080 0.51442 0.52318 0.52517 0.53431 0.54527 0.56469 0.57669 0.57903 0.58932 0.59715 0.60683 0.61787 0.63274 0.63579 0.64364 0.66520 0.67159 0.67448 0.68144 0.68742 0.69268 0.69573 0.70656 0.71087 0.72176 0.72648 0.73107 0.73720 0.74165 0.74548 0.75354 0.75891 0.77948 0.78655 0.79776 0.80420 0.81001 0.83280 0.84917 0.86275 0.89536 0.90207 0.91548 0.91657 0.96868 0.98422 1.00963 1.03921 1.04714 1.06787 1.10321 1.11518 1.13410 1.14863 1.15736 1.18710 1.23226 1.27518 1.29978 1.33389 1.35113 1.36461 1.39538 1.41211 1.43335 1.44606 1.45700 1.47214 1.47896 1.48514 1.50208 1.51513 1.51828 1.55762 1.56674 1.57869 1.58502 1.59328 1.60717 1.61846 1.63973 1.64700 1.65125 1.65618 1.67293 1.68281 1.68712 1.69960 1.70735 1.72829 1.74059 1.75231 1.76176 1.77615 1.78388 1.80341 1.81233 1.84282 1.85387 1.86216 1.88426 1.89710 1.91116 1.95628 1.97100 1.98437 2.00331 2.03521 2.04174 2.06535 2.07492 2.07703 2.11431 2.11885 2.13301 2.13749 2.16184 2.17856 2.20404 2.21061 2.23446 2.25667 2.27608 2.29676 2.31755 2.33585 2.35209 2.39621 2.40662 2.42486 2.44957 2.46401 2.48049 2.49614 2.50916 2.53609 2.54253 2.54835 2.56572 2.57965 2.59179 2.61913 2.62757 2.64201 2.64627 2.66120 2.67252 2.69718 2.71180 2.72141 2.73956 2.77290 2.78368 2.79505 2.81452 2.84704 2.87046 2.88361 2.90019 2.91536 2.93085 2.95680 2.97715 2.99230 3.00739 3.02403 3.04992 3.07479 3.11557 3.14700 3.20345 3.25696 3.28568 3.31540 3.36642 3.39268 3.49375 3.53369 3.66092 3.69189 3.73490 3.77816 3.79633 3.80314 3.81250 3.82893 3.86047 3.86630 4.05270 4.08333 4.31596 4.33206 4.39130 4.43036 23.72683 23.73241 23.87754 23.93188 23.97012 23.98057 24.07098 24.09325 24.16999 24.23158 1-A. 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.593409 -0.544226 0.112142 -0.383020 -0.114534 0.618778 -0.812880 -0.477239 -0.699667 0.642141 0.150219 0.155278 0.139296 0.116561 0.111028 0.125435 0.140199 0.147507 0.109885 0.151802 0.148471 0.139287 0.163958 0.144849 0.146506 0.161631 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 522.987 -51.090 238.529 -39.478 9.260 165.431 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8384 -0.1553 -0.6315 1.0611 -68.4696 -61.2760 -65.3307 1.2895 3.5824 -1.4020 -3.4441 3.7494 -0.3053 1.2895 3.5824 -1.4020 -8.7187 5.2993 -4.0669 3.5448 -5.8241 0.4647 -4.1005 -3.2030 -1.7437 4.1353 -1509.3015 -492.3540 -454.6095 8.6268 41.0574 -0.9559 -7.4605 12.8871 -8.7686 -320.5672 -334.7508 -156.7000 -7.8157 4.2014 4.5717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.6898272 3.508E-9 7.943E-6 -2.8029368,-0.2564555,3.0593923,2.6906235,-0.4838287,0.4176755 C01 [X(C10H16)] -0.3182427 -0.2697888 0.0147492 -0.000024613 -0.000007614 -0.000022907 0.000022725 0.000004447 0.000011305 0.000013856 -0.000008950 -0.000006680 -0.000021587 0.000013566 0.000004012 0.000007469 0.000012426 -0.000001894 0.000000670 -0.000006718 -0.000009616 0.000000764 0.000004970 -0.000000418 -0.000000767 -0.000008355 0.000000238 -0.000000976 -0.000002205 -0.000005327 -0.000013275 -0.000014609 0.000017506 0.000005695 -0.000000413 0.000000214 -0.000002050 -0.000004001 -0.000001746 -0.000001508 0.000004316 -0.000000582 -0.000000162 0.000005954 -0.000002636 0.000000435 -0.000001941 -0.000002093 -0.000005116 0.000005976 0.000001103 0.000002835 0.000000364 -0.000003359 0.000000092 -0.000010372 0.000000974 0.000005128 0.000009952 0.000014615 0.000003789 0.000001315 0.000001936 0.000002490 0.000001794 -0.000001263 -0.000002390 0.000000344 0.000006505 0.000001330 0.000007554 0.000001038 -0.000000244 -0.000002656 -0.000004274 0.000001686 0.000001803 0.000004073 0.000003722 -0.000006949 -0.000000723 120.107 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.7973,-.686,-1.0385;.1541,-1.377,-.95;1.1254,-.3656,-.9166;-.2583,1.6874,-.8404;-1.1732,1.3355,.1229;1.9758,-.066,.2405;1.5346,-.5426,1.6034;3.146,.5806,.0858;-2.7177,-.2956,1.2754;-1.9643,.1703,.0515;1.4884,-1.6359,1.6472;.5366,-.1674,1.8488;2.2275,-.2056,2.3759;3.7979,.7827,.9275;3.4821,.9197,-.8885;1.518,-.0236,-1.8692;-.3678,1.3795,-1.87;.4346,2.5019,-.6669;-1.1583,1.8766,1.0663;-2.1509,-1.0561,1.8293;-3.6814,-.7399,1.0135;-2.9044,.5332,1.9622;-1.624,-.2609,-2.0192;-2.3626,-1.6135,-1.062;.0272,-2.0038,-.0752;.0272,-1.9068,-1.8875; Gaussian 16 GINC-GRA1225 EWHITBU LimoneneNeutral ES64L-G16RevC.01 72 C1[X(C10H16)] RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.7973,-.686,-1.0385;.1541,-1.377,-.95;1.1254,-.3656,-.9166;-.2583,1.6874,-.8404;-1.1732,1.3355,.1229;1.9758,-.066,.2405;1.5346,-.5426,1.6034;3.146,.5806,.0858;-2.7177,-.2956,1.2754;-1.9643,.1703,.0515;1.4884,-1.6359,1.6472;.5366,-.1674,1.8488;2.2275,-.2056,2.3759;3.7979,.7827,.9275;3.4821,.9197,-.8885;1.518,-.0236,-1.8692;-.3678,1.3795,-1.87;.4346,2.5019,-.6669;-1.1583,1.8766,1.0663;-2.1509,-1.0561,1.8293;-3.6814,-.7399,1.0135;-2.9044,.5332,1.9622;-1.624,-.2609,-2.0192;-2.3626,-1.6135,-1.062;.0272,-2.0038,-.0752;.0272,-1.9068,-1.8875; LimoneneNeutral 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 18 11 12 13 14 15 18 10 20 21 22 2.072 1.3962 1.0828 1.0865 1.4026 1.0837 1.0842 2.477 1.467 1.0856 1.3743 1.0802 1.0833 1.4102 1.0877 1.5097 1.3459 3.1294 1.0952 1.0941 1.0911 1.0837 1.085 3.4073 1.5109 1.0983 1.093 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 3 7 7 6 6 6 11 11 12 6 6 14 14 15 10 10 10 20 20 21 1 1 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 18 8 18 11 12 13 12 13 13 14 15 15 18 18 20 21 22 21 22 22 5 9 9 106.4901 91.0828 101.908 119.0366 118.5706 113.5068 114.3769 96.7222 90.9035 118.6131 117.0012 113.6829 102.2129 124.5757 117.1761 97.4876 88.159 114.716 100.4439 77.9399 105.7121 121.8434 120.4015 115.5785 123.3348 118.1311 117.554 118.5658 120.763 69.7155 120.6348 112.1392 111.322 111.1522 110.8566 107.1555 107.8659 108.3303 121.5597 121.5157 116.9241 123.0347 82.6399 111.3835 111.7706 111.1297 107.1236 107.2467 107.9642 118.6338 120.1931 119.5766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 A55 A56 4 4 4 4 18 18 18 18 6 6 8 8 19 19 19 19 -1 -2 -1 -2 144.7273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 76.0428 162.7921 90.7952 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 D78 D79 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 2 4 4 16 16 16 3 3 17 17 18 18 5 5 17 17 5 5 17 17 4 4 19 19 3 3 3 8 8 8 18 18 18 3 3 7 7 8 20 20 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 18 10 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 18 7 8 7 8 18 10 19 10 19 10 19 3 7 3 7 14 15 14 15 1 9 1 9 11 12 13 11 12 13 11 12 13 14 15 14 15 4 1 5 1 5 1 5 -55.46 70.1886 -175.8348 65.3287 -169.0227 -55.0461 179.6396 -54.7118 59.2649 62.3209 -103.2173 -38.4497 156.0121 176.2892 10.7511 3.5766 111.7027 -90.6772 -109.6009 -1.4748 156.1453 108.0733 -143.8005 13.8195 46.0371 -74.5743 171.9397 -81.8478 157.5408 44.0548 163.4621 42.8506 -70.6353 -19.9255 157.8928 -124.7723 90.5447 -91.6369 -178.0326 -0.2142 77.1207 -54.8788 113.502 27.3268 -164.2924 -170.1823 -1.8015 102.1285 -11.3524 -22.6906 -136.1716 -59.0499 174.3568 167.9318 41.3385 1.1936 166.8229 -167.2497 -1.6205 63.0674 -56.3085 -176.8574 -114.7539 125.8702 5.3214 141.2587 21.8828 -98.666 -178.1741 1.5499 -0.401 179.323 158.4281 69.9375 -95.4647 -49.8556 144.7423 -170.5455 24.0523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03206 0.00013 0.00104 0.00140 0.00169 0.00423 0.00777 0.01011 0.01324 0.01385 0.01463 0.01518 0.01606 0.01875 0.02008 0.02112 0.02448 0.02712 0.02841 0.03115 0.03497 0.03721 0.04116 0.04425 0.04540 0.04628 0.05108 0.05267 0.05674 0.05739 0.05846 0.05867 0.06917 0.07062 0.07391 0.08360 0.10145 0.11302 0.11885 0.12051 0.12292 0.13077 0.13887 0.14183 0.14419 0.15674 0.16035 0.19393 0.28142 0.30061 0.30656 0.31178 0.32271 0.32781 0.33332 0.33484 0.33940 0.34153 0.34293 0.34547 0.34956 0.35034 0.35167 0.35434 0.35599 0.35783 0.35813 0.36489 0.41161 0.43557 0.47562 0.53850 R1 R8 D23 D12 D13 1 0.69376 0.37341 -0.19513 0.18645 0.17338 A2 D21 D44 D22 D45 Angle between quadratic step and forces= 77.00 degrees. 1 2 3 0.00173131 0.00000206 0.00000000 0.00000184 0.00000022 0.00000022 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 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 D78 D79 3.91551 2.63850 2.04623 2.05313 2.65055 2.04789 2.04886 4.68077 2.77217 2.05151 2.59713 2.04136 2.04715 2.66481 2.05540 2.85287 2.54333 5.91374 2.06954 2.06747 2.06189 2.04784 2.05037 6.43887 2.85514 2.07556 2.06555 2.06440 1.85860 1.58969 1.77863 2.07758 2.06945 1.98107 1.99625 1.68812 1.58657 2.07019 2.04206 1.98414 1.78395 2.17426 2.04511 1.70148 1.53867 2.00217 1.75308 1.36031 1.84502 2.12657 2.10140 2.01723 2.15260 2.06178 2.05170 2.06936 2.10771 1.21676 2.10547 1.95720 1.94293 1.93997 1.93481 1.87022 1.88262 1.89072 2.12162 2.12085 2.04071 2.14736 1.44234 1.94401 1.95077 1.93958 1.86966 1.87181 1.88433 2.07055 2.09777 2.08701 2.52597 1.32720 2.84126 1.58467 -0.96796 1.22502 -3.06890 1.14020 -2.95000 -0.96074 3.13530 -0.95490 1.03437 1.08771 -1.80148 -0.67107 2.72292 3.07683 0.18764 0.06242 1.94958 -1.58262 -1.91290 -0.02574 2.72525 1.88624 -2.50979 0.24120 0.80350 -1.30157 3.00091 -1.42851 2.74961 0.76890 2.85295 0.74788 -1.23282 -0.34777 2.75575 -2.17769 1.58030 -1.59937 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AuxInfo=1/0/N:4,1,9,5,10;2,8,7,3,6/CRV:2*1.3,2.3,4.3,5.3/rA:26nC3C3C3C3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.8201,.9091,-.7976;.0989,.6829,-1.5457;1.114,.8264,-.5886;-.1773,1.1333,1.5028;-1.1061,.1288,1.3718;1.9779,-.2634,-.1216;1.5172,-1.6868,-.3233;3.1755,-.0024,.4345;-2.7203,-1.2892,.0458;-1.948,-.0065,.2487;1.4227,-1.9277,-1.3875;.5371,-1.853,.1334;2.2251,-2.3904,.1176;3.8364,-.7982,.7572;3.5254,1.0148,.5763;1.5206,1.8223,-.4424;-.3013,2.0909,1.0184;.5511,1.1054,2.3041;-1.0664,-.7011,2.0737;-2.1872,-1.9757,-.6257;-3.7029,-1.1052,-.3961;-2.8694,-1.813,.9928;-1.629,1.9493,-.5654;-2.426,.7682,-1.6884;-.0549,-.2901,-1.9973;-.0522,1.5097,-2.2307; 1.9770155 0.8479417 0.8317772 1 -390.689827158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.30D-14 1.23D-09 XBig12= 3.55D+02 1.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.30D-14 1.23D-09 XBig12= 6.72D+01 1.05D+00. 78 vectors produced by pass 2 Test12= 1.30D-14 1.23D-09 XBig12= 6.98D-01 8.15D-02. 78 vectors produced by pass 3 Test12= 1.30D-14 1.23D-09 XBig12= 1.79D-03 3.78D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.23D-09 XBig12= 2.54D-06 1.26D-04. 53 vectors produced by pass 5 Test12= 1.30D-14 1.23D-09 XBig12= 2.86D-09 4.91D-06. 8 vectors produced by pass 6 Test12= 1.30D-14 1.23D-09 XBig12= 2.61D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 1.30D-14 1.23D-09 XBig12= 2.61D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 81 vectors. Isotropic polarizability for W= 0.000000 140.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3038.600S 2024-11-13T04:59:19.000 -10.18043 -10.17892 -10.17832 -10.17791 -10.17740 -10.17373 -10.16839 -10.16786 -10.16220 -10.14849 -0.83139 -0.81084 -0.74102 -0.73872 -0.69000 -0.68406 -0.61689 -0.60192 -0.52743 -0.51344 -0.48509 -0.47010 -0.45652 -0.44649 -0.42710 -0.41355 -0.40754 -0.39897 -0.38496 -0.37946 -0.36865 -0.35798 -0.35546 -0.34558 -0.33453 -0.27562 -0.25380 -0.19277 -0.05160 -0.00864 0.00017 0.01251 0.01628 0.02233 0.03123 0.03676 0.04124 0.04229 0.04700 0.05901 0.06057 0.06418 0.07561 0.07926 0.08197 0.08659 0.08998 0.09797 0.10037 0.10926 0.11228 0.12243 0.12492 0.12888 0.13281 0.14289 0.14871 0.15611 0.15667 0.16248 0.16838 0.17539 0.17842 0.18251 0.18894 0.19313 0.19782 0.19925 0.20719 0.21244 0.21527 0.21885 0.22169 0.22189 0.23192 0.23516 0.24698 0.24753 0.25087 0.25912 0.26270 0.27014 0.27663 0.28908 0.29764 0.30339 0.31470 0.31516 0.31879 0.33803 0.34175 0.36769 0.37374 0.39212 0.40127 0.40579 0.43117 0.43713 0.45576 0.47452 0.48507 0.49080 0.51442 0.52318 0.52517 0.53431 0.54527 0.56469 0.57669 0.57903 0.58932 0.59715 0.60683 0.61787 0.63274 0.63579 0.64364 0.66520 0.67159 0.67448 0.68144 0.68742 0.69268 0.69573 0.70656 0.71087 0.72176 0.72648 0.73107 0.73720 0.74165 0.74548 0.75354 0.75891 0.77948 0.78655 0.79776 0.80420 0.81001 0.83280 0.84917 0.86275 0.89536 0.90207 0.91548 0.91657 0.96868 0.98422 1.00963 1.03921 1.04714 1.06787 1.10321 1.11518 1.13410 1.14863 1.15736 1.18710 1.23226 1.27518 1.29978 1.33389 1.35113 1.36461 1.39538 1.41211 1.43335 1.44606 1.45700 1.47214 1.47896 1.48514 1.50208 1.51513 1.51828 1.55762 1.56674 1.57869 1.58502 1.59328 1.60717 1.61846 1.63973 1.64700 1.65125 1.65618 1.67293 1.68281 1.68712 1.69960 1.70735 1.72829 1.74059 1.75231 1.76176 1.77615 1.78388 1.80341 1.81233 1.84282 1.85387 1.86216 1.88426 1.89710 1.91116 1.95628 1.97100 1.98437 2.00331 2.03521 2.04174 2.06535 2.07492 2.07703 2.11431 2.11885 2.13301 2.13749 2.16184 2.17856 2.20404 2.21061 2.23446 2.25667 2.27608 2.29676 2.31755 2.33585 2.35209 2.39621 2.40662 2.42486 2.44957 2.46401 2.48049 2.49614 2.50916 2.53609 2.54253 2.54835 2.56572 2.57965 2.59179 2.61913 2.62757 2.64201 2.64627 2.66120 2.67252 2.69718 2.71180 2.72141 2.73956 2.77290 2.78368 2.79505 2.81452 2.84704 2.87046 2.88361 2.90019 2.91536 2.93085 2.95680 2.97715 2.99230 3.00739 3.02403 3.04992 3.07479 3.11557 3.14700 3.20345 3.25696 3.28568 3.31540 3.36642 3.39268 3.49375 3.53369 3.66092 3.69189 3.73490 3.77816 3.79633 3.80314 3.81250 3.82893 3.86047 3.86630 4.05270 4.08333 4.31596 4.33206 4.39130 4.43036 23.72683 23.73241 23.87754 23.93188 23.97012 23.98057 24.07098 24.09325 24.16999 24.23158 1-A. 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.593408 -0.544225 0.112142 -0.383020 -0.114534 0.618778 -0.812879 -0.477239 -0.699667 0.642141 0.150219 0.155278 0.139296 0.116561 0.111028 0.125435 0.140199 0.147507 0.109885 0.151802 0.148471 0.139287 0.163958 0.144849 0.146506 0.161631 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.284601 -0.236089 0.237576 -0.095314 -0.004648 0.618778 -0.368086 -0.249650 -0.260107 0.642141 -0.00000 188.159 6.407 111.291 5.433 -0.260 122.874 314.233 19.477 164.163 6.062 -2.478 212.826 -521.8626 -11.2941 -6.5757 -4.6318 -0.0009 0.0004 0.0006 41.9914 55.2263 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 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