Gaussian 16 GINC-N7072 ZW519 E-TS-housan-ABO-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 258 (5D, 7F) def2SVP 84 84 84 C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0068,1.1024,.4334;-1.459,.0323,-.5177;-1.5127,1.0863,1.4193;-1.8925,2.1106,.0145;-1.9837,-1.3213,-.1531;-1.87,-1.6133,.9017;-1.706,-2.1251,-.8414;-1.1704,.253,-1.5443;-3.1575,-.5273,-.5444;-3.4646,.5992,.4147;-3.8696,.2809,1.3923;-4.1586,1.3344,-.0143;-3.7067,-.7226,-1.4672;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1625;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4838,-1.7999,1.1264;2.7502,-.2429,-.473;1.2991,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9167,1.9767,.9995;3.0718,-.3727,1.7189;2.8495,-1.9395,.9192;3.6759,-.5882,-.9591;2.7761,1.7629,-1.3823;3.2859,1.7811,.3169; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525088.1.houk_pod_smp.q/Gau-17456.inp" -scrdir="/work/9525088.1.houk_pod_smp.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 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=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 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=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 E-TS-housan-ABO-fo_tight_redo 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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 18 21 21 24 24 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 21 26 27 24 28 29 30 1.5329 1.1029 1.0976 1.5423 1.4968 1.089 1.7885 2.1255 1.1004 1.0941 1.47 1.5111 1.0914 1.105 1.0983 1.5252 1.531 1.4178 1.5773 1.0997 1.1016 1.5316 1.1007 1.1011 1.522 1.0947 1.5625 1.1011 1.1006 1.5543 1.1011 1.1067 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 24 15 15 15 21 21 26 16 16 16 18 18 24 17 17 17 21 21 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 21 26 27 26 27 27 18 24 28 24 28 28 21 29 30 29 30 30 112.6003 111.544 95.8814 107.9348 115.4358 113.1688 110.788 122.5557 83.5911 101.2716 120.3838 107.6385 107.5184 87.1773 159.0829 115.9294 114.9739 112.4442 118.7528 115.5951 87.145 123.1272 113.3253 122.0205 124.5903 93.3748 115.4512 112.5593 114.9115 112.3085 107.8622 112.6604 110.1043 114.9399 102.5363 110.2798 105.3396 97.7853 113.2801 113.3812 112.3224 111.3631 108.4861 92.1046 113.6738 113.2937 113.5728 114.3363 109.1512 106.6922 120.8866 120.4902 105.216 111.7023 111.0657 111.6705 109.951 107.2818 100.35 98.7506 117.4377 110.5858 113.2487 114.7841 98.93 116.1989 110.6535 110.5968 113.7016 106.8724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 22 22 22 23 23 23 14 14 14 25 25 25 15 15 15 26 26 26 27 27 27 16 16 16 18 18 18 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 21 26 27 21 26 27 21 26 27 18 24 28 18 24 28 18 24 28 21 29 30 21 29 30 16 24 28 16 24 28 16 24 28 17 29 30 17 29 30 17 29 30 75.8962 -131.9467 121.3354 -38.0667 -162.574 -10.4169 -117.1348 83.4632 -44.8055 107.3517 0.6338 -158.7683 -0.7467 118.9471 -116.612 -119.2229 0.4709 124.9118 115.7168 -124.5894 -0.1485 -51.1245 174.8677 156.0264 22.0185 58.7578 -75.2501 -0.6442 129.6106 -122.8108 7.444 104.2499 -125.4952 84.6863 -161.5293 -42.7857 -31.6164 82.168 -159.0884 -152.6612 -38.8768 79.8667 -17.0057 96.7787 -144.4778 43.9094 -138.8723 -177.8726 -0.6543 0.6374 -119.4975 116.7153 48.7015 -71.4334 164.7794 -128.4335 111.4316 -12.3557 163.06 -78.5055 45.6942 44.7387 163.1732 -72.6271 -67.0432 51.3913 175.591 176.141 59.2003 -66.1625 -63.748 179.3114 53.9485 51.6677 -65.2729 169.3642 -145.5754 71.6163 85.757 -57.0513 -24.1998 -167.0081 -8.348 112.993 -127.2757 -127.5149 -6.1739 113.5574 110.5707 -128.0883 -8.3569 54.5305 -58.4083 177.6871 171.5578 58.619 -65.2856 -62.2725 -175.2113 60.8841 -13.742 104.5648 -133.3514 129.2442 -112.449 9.6348 -29.9707 73.5499 -156.0045 -151.3325 -47.8119 82.6337 89.6999 -166.7795 -36.3339 46.3053 -76.1386 163.6225 -58.2899 179.2661 59.0272 172.0787 49.6347 -70.6041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 270 A 258 A 426 270 725.3986921745 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.09394 0.00032 0.00224 0.00393 0.00429 0.00595 0.00737 0.01202 0.01322 0.01497 0.01554 0.01898 0.01989 0.02123 0.02366 0.02604 0.02890 0.03021 0.03421 0.03621 0.03803 0.03865 0.03881 0.04059 0.04077 0.04199 0.04280 0.04308 0.04336 0.04570 0.04826 0.04864 0.04919 0.05205 0.05277 0.05290 0.05688 0.06027 0.06105 0.06356 0.06458 0.06936 0.07046 0.07570 0.08165 0.08356 0.08813 0.08925 0.09758 0.10775 0.11882 0.15106 0.17639 0.19968 0.21138 0.21824 0.21980 0.22930 0.23826 0.23894 0.24493 0.26774 0.28135 0.28893 0.30661 0.32491 0.33105 0.33262 0.33610 0.33761 0.33794 0.33913 0.33994 0.34124 0.34210 0.34221 0.34329 0.34538 0.34639 0.34933 0.35801 0.35851 0.36634 0.36962 5.118128144e-14 0.00000000e+00 Linear search 1 2 0.00000528 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.89674 2.08426 2.07421 2.91450 2.82861 2.05783 3.37978 4.01666 2.07943 2.06752 2.77800 2.85552 2.06253 2.08822 2.07545 2.88216 2.89308 2.67924 2.98067 2.07814 2.08174 2.89436 2.08003 2.08083 2.87618 2.06875 2.95276 2.08068 2.07981 2.93714 2.08078 2.09137 2.08261 1.96524 1.94682 1.67345 1.88382 2.01472 1.97518 1.93360 2.13902 1.45893 1.76747 2.10110 1.87873 1.87658 1.52148 2.77659 2.02336 2.00668 1.96252 2.07264 2.01749 1.52097 2.14899 1.97791 2.12965 2.17451 1.62970 2.01501 1.96452 2.00560 1.96014 1.88255 1.96624 1.92172 2.00610 1.78961 1.92474 1.83850 1.70668 1.97709 1.97890 1.96039 1.94366 1.89343 1.60753 1.98398 1.97735 1.98222 1.99555 1.90505 1.86213 2.10991 2.10298 1.83637 1.94958 1.93845 1.94903 1.91900 1.87242 1.75144 1.72353 2.04967 1.93009 1.97656 2.00335 1.72666 2.02806 1.93126 1.93029 1.98445 1.86527 1.32459 -2.30291 2.11766 -0.66450 -2.83750 -0.18182 -2.04443 1.45660 -0.78203 1.87365 0.01104 -2.77112 -0.01301 2.07606 -2.03522 -2.08080 0.00827 2.18018 2.01968 -2.17443 -0.00253 -0.89230 3.05199 2.72312 0.38423 1.02548 -1.31341 -0.01122 2.26216 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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 2.89674 2.08426 2.07421 2.91450 2.82861 2.05783 3.37978 4.01666 2.07943 2.06752 2.77800 2.85552 2.06253 2.08822 2.07545 2.88216 2.89308 2.67924 2.98067 2.07814 2.08174 2.89436 2.08003 2.08083 2.87618 2.06875 2.95276 2.08068 2.07981 2.93714 2.08078 2.09137 2.08261 1.96524 1.94682 1.67345 1.88382 2.01472 1.97518 1.93360 2.13902 1.45893 1.76747 2.10110 1.87873 1.87658 1.52148 2.77659 2.02336 2.00668 1.96252 2.07264 2.01749 1.52097 2.14899 1.97791 2.12965 2.17451 1.62970 2.01501 1.96452 2.00560 1.96014 1.88255 1.96624 1.92172 2.00610 1.78961 1.92474 1.83850 1.70668 1.97709 1.97890 1.96039 1.94366 1.89343 1.60753 1.98398 1.97735 1.98222 1.99555 1.90505 1.86213 2.10991 2.10298 1.83637 1.94958 1.93845 1.94903 1.91900 1.87242 1.75144 1.72353 2.04967 1.93009 1.97656 2.00335 1.72666 2.02806 1.93126 1.93029 1.98445 1.86527 1.32459 -2.30291 2.11766 -0.66449 -2.83750 -0.18182 -2.04443 1.45660 -0.78203 1.87365 0.01104 -2.77112 -0.01301 2.07606 -2.03522 -2.08080 0.00827 2.18018 2.01968 -2.17443 -0.00253 -0.89230 3.05199 2.72312 0.38423 1.02548 -1.31341 -0.01122 2.26216 -2.14345 0.12993 1.81939 -2.19042 1.47808 -2.81918 -0.74669 -0.55178 1.43415 -2.77655 -2.66441 -0.67848 1.39400 -0.29666 1.68927 -2.52143 0.76639 -2.42374 -3.10446 -0.01140 0.01110 -2.08566 2.03703 0.84997 -1.24679 2.87590 -2.24163 1.94479 -0.21571 2.84592 -1.37021 0.79748 0.78079 2.84784 -1.26765 -1.17016 0.89690 3.06459 3.07430 1.03330 -1.15470 -1.11259 3.12960 0.94161 0.90179 -1.13921 2.95599 -2.54086 1.24975 1.49671 -0.99586 -0.42241 -2.91498 -0.14565 1.97217 -2.22131 -2.22548 -0.10766 1.98204 1.92991 -2.23546 -0.14575 0.95174 -1.01942 3.10123 2.99425 1.02309 -1.13945 -1.08685 -3.05801 1.06263 -0.23979 1.82508 -2.32735 2.25589 -1.96243 0.16832 -0.52313 1.28366 -2.72283 -2.64131 -0.83452 1.44218 1.56550 -2.91090 -0.63420 0.80815 -1.32892 2.85570 -1.01739 3.12873 1.03017 3.00331 0.86624 -1.23232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000026 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.728896e-13 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 18 21 21 24 24 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 21 26 27 24 28 29 30 1.5329 1.1029 1.0976 1.5423 1.4968 1.089 1.7885 2.1255 1.1004 1.0941 1.4701 1.5111 1.0914 1.105 1.0983 1.5252 1.531 1.4178 1.5773 1.0997 1.1016 1.5316 1.1007 1.1011 1.522 1.0947 1.5625 1.101 1.1006 1.5543 1.1011 1.1067 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 24 15 15 15 21 21 26 16 16 16 18 18 24 17 17 17 21 21 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 21 26 27 26 27 27 18 24 28 24 28 28 21 29 30 29 30 30 112.6 111.5446 95.8816 107.9347 115.4349 113.1695 110.7873 122.5569 83.5906 101.2684 120.3842 107.6432 107.5201 87.1742 159.0872 115.93 114.9741 112.4441 118.7533 115.5937 87.1453 123.1282 113.3259 122.0201 124.5901 93.3749 115.4517 112.5588 114.9122 112.3077 107.8622 112.6574 110.1065 114.9411 102.5374 110.2796 105.3386 97.7856 113.279 113.3826 112.3219 111.3634 108.4858 92.1048 113.6735 113.2936 113.5729 114.3363 109.1513 106.6921 120.8888 120.4916 105.2161 111.7028 111.0651 111.671 109.9504 107.2819 100.3499 98.7512 117.4376 110.586 113.2488 114.7838 98.9305 116.1993 110.6528 110.5976 113.7008 106.8722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 22 22 22 23 23 23 14 14 14 25 25 25 15 15 15 26 26 26 27 27 27 16 16 16 18 18 18 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0248957581 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 0 144.1284 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4.951312 5.332236 6.301285 4.989240 4.730813 4.887522 5.199478 6.341919 6.823958 7.092293 7.791172 7.082352 3.157243 2.224202 2.867461 3.795657 1.100586 2.939354 2.378880 2.196894 3.898411 2.741826 3.505877 4.368066 1.773017 0.000000 6.090102 5.191091 5.948196 6.263916 5.763688 5.939016 5.598549 4.953459 6.846292 7.367717 7.951081 8.122047 7.401415 3.267016 3.459352 2.261087 3.362968 2.238789 4.292771 4.000947 1.101099 2.700879 2.687254 2.250108 4.245983 2.753723 2.457075 0.000000 5.158420 4.656190 5.167261 4.885456 5.803589 6.180940 5.958386 4.228778 6.415363 6.597725 7.352637 7.081348 6.943703 3.058560 4.048836 2.711326 2.242461 3.529651 4.584595 4.923619 2.202457 2.482969 3.752956 1.106703 3.029177 3.776973 4.360029 2.552631 0.000000 5.337181 5.125327 4.972239 5.197518 6.133132 6.200618 6.443696 5.065370 6.898392 6.853738 7.389665 7.465110 7.638629 3.194258 3.583446 3.348920 2.171243 2.850271 3.798889 4.618434 2.237710 3.668256 4.308930 1.102068 2.473329 2.578809 3.794175 2.719116 1.774072 0.000000 C12H18 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0323,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5273,-.5444;-3.4645,.5993,.4147;-3.8696,.2811,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8494,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.7629,-1.3822;3.2859,1.781,.317; 2.1703100 0.5668883 0.5338475 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 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0322,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5274,-.5444;-3.4645,.5993,.4147;-3.8696,.281,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5768,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.0839,-2.1388;1.2298,-1.6549,-1.2747;2.593,1.3014,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8495,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.763,-1.3822;3.2858,1.7811,.317; 0.000000 1.532886 0.000000 1.102942 2.205826 0.000000 1.097624 2.188665 1.779560 0.000000 2.493769 1.496837 2.913855 3.437140 0.000000 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2.737308 3.268517 0.000000 5.750809 4.951312 5.332236 6.301285 4.989240 4.730813 4.887522 5.199478 6.341919 6.823958 7.092293 7.791172 7.082352 3.157243 2.224202 2.867461 3.795657 1.100586 2.939354 2.378880 2.196894 3.898411 2.741826 3.505877 4.368066 1.773017 0.000000 6.090102 5.191091 5.948196 6.263916 5.763688 5.939016 5.598549 4.953459 6.846292 7.367717 7.951081 8.122047 7.401415 3.267016 3.459352 2.261087 3.362968 2.238789 4.292771 4.000947 1.101099 2.700879 2.687254 2.250108 4.245983 2.753723 2.457075 0.000000 5.158420 4.656190 5.167261 4.885456 5.803589 6.180940 5.958386 4.228778 6.415363 6.597725 7.352637 7.081348 6.943703 3.058560 4.048836 2.711326 2.242461 3.529651 4.584595 4.923619 2.202457 2.482969 3.752956 1.106703 3.029177 3.776973 4.360029 2.552631 0.000000 5.337181 5.125327 4.972239 5.197518 6.133132 6.200618 6.443696 5.065370 6.898392 6.853738 7.389665 7.465110 7.638629 3.194258 3.583446 3.348920 2.171243 2.850271 3.798889 4.618434 2.237710 3.668256 4.308930 1.102068 2.473329 2.578809 3.794175 2.719116 1.774072 0.000000 C12H18 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0323,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5273,-.5444;-3.4645,.5993,.4147;-3.8696,.2811,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8494,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.7629,-1.3822;3.2859,1.781,.317; 2.1703100 0.5668883 0.5338475 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 0.5575 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.99D+02 6.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.80D+01 7.39D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.60D-01 1.84D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.18D-02 2.58D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-04 1.05D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-06 9.06D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 8.81D-09 7.02D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-11 6.64D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 5.41D-13 6.34D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.93D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 682 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.470 16.806 119.432 2.676 2.079 106.656 185.742 19.848 139.822 5.124 3.127 126.693 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 C C H H C H H H C C H H H C C C C C H H C H H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.05623 0.03632 -0.00095 -0.00082 -0.00231 0.00328 -0.00023 0.01061 0.08996 -0.02486 0.00609 0.00127 -0.00504 0.26068 -0.06847 -0.00912 -0.18601 0.03176 0.00048 -0.00050 0.01647 0.00089 0.00025 0.04674 0.00699 -0.00033 0.00075 0.00008 -0.01376 -0.00484 31.60503 20.41571 -2.12247 -1.83897 -1.29989 7.33800 -0.52439 23.72219 50.56740 -13.97276 13.61814 2.83023 -11.26920 146.52971 -38.48778 -5.12779 -104.55301 17.85187 1.07321 -1.10850 9.25686 1.98419 0.56587 26.27296 15.62569 -0.73791 1.67212 0.17319 -30.74256 -10.80819 11.27746 7.28483 -0.75735 -0.65619 -0.46383 2.61838 -0.18712 8.46467 18.04371 -4.98583 4.85929 1.00990 -4.02113 52.28544 -13.73340 -1.82972 -37.30711 6.36999 0.38295 -0.39554 3.30308 0.70801 0.20192 9.37485 5.57564 -0.26331 0.59665 0.06180 -10.96971 -3.85663 10.54230 6.80995 -0.70798 -0.61342 -0.43360 2.44769 -0.17492 7.91287 16.86747 -4.66081 4.54252 0.94406 -3.75900 48.87705 -12.83814 -1.71045 -34.87513 5.95474 0.35799 -0.36976 3.08776 0.66186 0.18875 8.76372 5.21217 -0.24614 0.55776 0.05777 -10.25461 -3.60522 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 -0.004277 -0.165424 -0.001849 -0.006274 -0.001145 0.000072 0.000887 0.003225 0.091844 -0.004864 -0.002529 -0.002332 -0.003763 0.470726 0.022012 0.000605 0.117130 0.026659 0.003850 -0.000179 0.021299 0.003263 0.001100 0.003408 0.027872 0.001269 0.001114 0.000639 -0.004290 -0.007528 0.012736 0.101550 0.000283 0.005960 0.015759 -0.001928 0.002263 0.005409 0.010960 -0.000150 -0.000838 0.004680 -0.018303 -0.260173 -0.018637 -0.008404 0.098135 -0.018196 -0.003009 -0.001921 -0.028844 -0.005073 -0.001559 -0.002057 0.006674 -0.002184 -0.000059 -0.001734 0.005755 0.003010 -0.008460 0.063874 0.001567 0.000314 -0.014614 0.001856 -0.003149 -0.008634 -0.102804 0.005015 0.003367 -0.002348 0.022067 -0.210553 -0.003374 0.007798 -0.215266 -0.008463 -0.000840 0.002100 0.007545 0.001810 0.000458 -0.001351 -0.034546 0.000915 -0.001055 0.001094 -0.001465 0.004518 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 0.005934 -0.001353 -0.001541 0.001789 0.022542 -0.001540 -0.003712 -0.001204 0.282532 -0.003733 -0.001222 -0.003502 0.016228 -0.015085 0.010226 0.001993 0.277286 -0.002949 -0.001663 -0.004256 0.005319 0.000873 -0.003021 0.015456 0.028560 0.003412 -0.000450 0.002004 0.000189 -0.000324 0.005345 -0.093897 0.003171 0.001543 -0.005883 0.004021 -0.001303 0.000898 -0.206945 -0.001504 -0.001812 -0.002098 0.016039 0.123357 -0.006956 -0.003098 -0.372057 0.000298 0.003559 -0.000604 0.004285 -0.002715 -0.001465 -0.011299 0.006096 0.000148 0.000616 0.001052 0.007979 -0.000065 0.013497 -0.003016 0.003758 -0.000105 -0.009062 -0.001913 0.001387 -0.002854 -0.176757 0.001756 0.003970 0.002987 0.001731 0.002622 0.032786 -0.000613 0.408636 0.000189 0.001881 -0.004019 -0.002834 -0.004605 0.002337 0.004902 -0.022876 0.003566 0.000110 -0.000891 -0.000547 -0.000238 -0.225 -0.3809 0.8968 0.9315 -0.354 0.0833 0.2857 0.8541 0.4345 -0.0155 -0.0061 0.0216 -2.085 -0.812 2.897 -0.744 -0.29 1.034 -0.695 -0.271 0.966 1 C 13 0.9417 0.0076 0.3365 -0.3092 0.4145 0.8559 0.1329 0.91 -0.3927 -0.199 0.0963 0.1027 -26.702 12.927 13.775 -9.528 4.613 4.915 -8.907 4.312 4.595 2 C 13 0.657 0.5141 -0.5513 0.7132 -0.6609 0.2336 0.2443 0.5467 0.8009 -0.0057 6.0E-4 0.0051 -3.05 0.329 2.721 -1.088 0.118 0.971 -1.017 0.11 0.907 3 H 1 0.9681 -0.1368 -0.2101 0.2051 -0.0498 0.9775 0.1442 0.9893 0.0201 -0.0069 6.0E-4 0.0062 -3.661 0.343 3.318 -1.306 0.123 1.184 -1.221 0.115 1.107 4 H 1 -0.3576 0.4665 0.809 0.7512 -0.371 0.546 0.5548 0.803 -0.2177 -0.0172 -0.0166 0.0338 -2.313 -2.221 4.534 -0.825 -0.793 1.618 -0.772 -0.741 1.513 5 C 13 0.7812 0.0072 -0.6242 0.1824 0.9537 0.2393 0.597 -0.3008 0.7437 -0.0032 -0.0027 0.0059 -1.683 -1.442 3.126 -0.601 -0.515 1.115 -0.562 -0.481 1.043 6 H 1 0.1961 -0.1071 0.9747 0.7534 0.6527 -0.0799 -0.6277 0.75 0.2087 -0.0036 -0.0022 0.0058 -1.901 -1.169 3.07 -0.678 -0.417 1.096 -0.634 -0.39 1.024 7 H 1 -0.0527 0.187 0.981 0.9227 0.3848 -0.0238 -0.3819 0.9039 -0.1928 -0.0092 0.0027 0.0065 -4.923 1.44 3.482 -1.757 0.514 1.243 -1.642 0.48 1.162 8 H 1 0.7207 -0.4458 0.5308 -0.1211 0.673 0.7297 0.6825 0.5902 -0.4311 -0.2353 -0.2315 0.4668 -31.58 -31.065 62.645 -11.268 -11.085 22.353 -10.534 -10.362 20.896 9 C 13 0.8801 0.4731 0.0412 -0.4025 0.7892 -0.4638 -0.2519 0.3916 0.885 -0.0069 7.0E-4 0.0062 -0.931 0.097 0.835 -0.332 0.035 0.298 -0.311 0.032 0.278 10 C 13 0.4395 0.8189 -0.3691 0.8656 -0.2762 0.4177 -0.2401 0.503 0.8302 -0.0033 -0.003 0.0063 -1.752 -1.608 3.359 -0.625 -0.574 1.199 -0.584 -0.536 1.121 11 H 1 0.7653 0.0846 0.6381 -0.5184 -0.5066 0.6889 -0.3816 0.858 0.3438 -0.0045 -0.003 0.0074 -2.384 -1.583 3.967 -0.851 -0.565 1.415 -0.795 -0.528 1.323 12 H 1 -0.587 0.7947 0.1546 0.6535 0.5778 -0.4889 0.4779 0.186 0.8585 -0.03 -0.0014 0.0314 -15.982 -0.755 16.737 -5.703 -0.269 5.972 -5.331 -0.252 5.583 13 H 1 0.0488 0.9844 -0.1693 -0.1667 0.1751 0.9703 0.9848 -0.0191 0.1727 -0.2614 -0.2313 0.4926 -35.074 -31.035 66.109 -12.515 -11.074 23.589 -11.699 -10.352 22.052 14 C 13 -0.1763 0.7723 -0.6103 -0.4072 0.5072 0.7595 0.8962 0.3824 0.2251 -0.0469 0.0222 0.0246 -6.29 2.986 3.305 -2.245 1.065 1.179 -2.098 0.996 1.102 15 C 13 -0.2075 0.9782 -0.0026 0.9099 0.194 0.3666 -0.3591 -0.0737 0.9304 -0.0088 -2.0E-4 0.009 -1.184 -0.029 1.213 -0.423 -0.01 0.433 -0.395 -0.01 0.405 16 C 13 0.4736 -0.5051 0.7215 0.7294 -0.2343 -0.6427 0.4937 0.8306 0.2574 -0.7455 0.3559 0.3896 -100.043 47.76 52.282 -35.698 17.042 18.656 -33.371 15.931 17.44 17 C 13 0.0655 0.9976 -0.0209 -0.0067 0.0214 0.9997 0.9978 -0.0653 0.0081 -0.0184 -0.0085 0.0269 -2.468 -1.135 3.604 -0.881 -0.405 1.286 -0.823 -0.379 1.202 18 C 13 0.3583 0.7266 -0.5862 -0.2896 0.6834 0.6701 0.8876 -0.0703 0.4553 -0.0053 -5.0E-4 0.0058 -2.853 -0.246 3.098 -1.018 -0.088 1.106 -0.952 -0.082 1.033 19 H 1 0.5229 0.7635 0.379 0.7545 -0.2077 -0.6226 0.3967 -0.6115 0.6847 -0.0068 0.0015 0.0053 -3.644 0.796 2.849 -1.3 0.284 1.016 -1.216 0.265 0.95 20 H 1 -0.1107 0.9899 0.0881 -0.2432 -0.1129 0.9634 0.9636 0.0852 0.2533 -0.0297 0.0068 0.0229 -3.984 0.912 3.072 -1.422 0.325 1.096 -1.329 0.304 1.025 21 C 13 0.0436 0.8884 0.4571 0.7563 -0.3283 0.5659 -0.6528 -0.321 0.6862 -0.0074 9.0E-4 0.0065 -3.948 0.455 3.493 -1.409 0.162 1.246 -1.317 0.152 1.165 22 H 1 0.421 0.8511 -0.3138 0.6141 -0.0128 0.7891 0.6676 -0.5249 -0.528 -0.0039 -7.0E-4 0.0046 -2.089 -0.384 2.473 -0.745 -0.137 0.882 -0.697 -0.128 0.825 23 H 1 -0.6114 0.6161 -0.4966 -0.0595 0.59 0.8052 0.7891 0.5219 -0.324 -0.0213 0.0031 0.0183 -2.864 0.413 2.452 -1.022 0.147 0.875 -0.955 0.138 0.818 24 C 13 -0.2425 0.4723 0.8474 -0.5578 0.6468 -0.5201 0.7938 0.5988 -0.1066 -0.049 4.0E-4 0.0486 -26.165 0.234 25.931 -9.336 0.084 9.253 -8.728 0.078 8.65 25 H 1 -0.3895 0.8143 -0.4303 -0.7061 0.0359 0.7072 0.5913 0.5793 0.561 -0.0057 9.0E-4 0.0048 -3.041 0.506 2.536 -1.085 0.18 0.905 -1.014 0.169 0.846 26 H 1 -0.2803 -0.1914 0.9406 0.2143 0.9427 0.2556 0.9357 -0.2732 0.2233 -0.0013 -1.0E-4 0.0014 -0.673 -0.07 0.743 -0.24 -0.025 0.265 -0.224 -0.023 0.248 27 H 1 -0.4975 0.8185 0.2874 -0.3832 -0.5046 0.7737 0.7782 0.2748 0.5647 -0.0033 0.0012 0.0021 -1.742 0.616 1.126 -0.622 0.22 0.402 -0.581 0.205 0.376 28 H 1 0.7656 -0.0296 -0.6426 0.5974 0.4034 0.6931 -0.2387 0.9145 -0.3266 -0.011 0.0051 0.0059 -5.866 2.718 3.148 -2.093 0.97 1.123 -1.957 0.907 1.05 29 H 1 -5.04907804e-02 -1.83274659e-01 -4.49372993e-02 2.00469513e+02 1.68062462e+01 1.19432011e+02 2.67606311e+00 2.07914423e+00 1.06655672e+02 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 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000000706 0.000001186 0.000000134 0.000000661 -0.000005290 -0.000000977 -0.000001131 0.000000813 -0.000001055 0.000000381 0.000000477 -0.000000912 -0.000000889 0.000000068 0.000001464 0.000000014 0.000000374 -0.000000119 -0.000001029 -0.000000410 0.000000808 0.000003073 -0.000001560 -0.000000075 -0.000001858 0.000000966 0.000000729 -0.000000264 -0.000000939 -0.000000318 -0.000000688 0.000000915 -0.000000164 0.000000390 -0.000000514 -0.000001605 0.000000033 -0.000001010 0.000000590 -0.000000360 -0.000002664 -0.000000715 -0.000003082 -0.000001130 -0.000001175 0.000002262 0.000001507 -0.000000433 0.000001577 0.000002884 0.000003070 -0.000000082 0.000001040 0.000000442 0.000000095 0.000001996 0.000000153 0.000000770 0.000001348 0.000003187 -0.000000190 0.000000562 -0.000000058 0.000000336 -0.000001200 0.000000286 -0.000000113 -0.000001140 0.000001018 0.000001064 -0.000001741 -0.000002489 -0.000001226 0.000002569 -0.000003203 -0.000000183 0.000000798 0.000000579 -0.000000753 0.000001026 0.000000964 -0.000000132 -0.000000223 0.000000592 0.000000669 -0.000000391 -0.000000252 -0.000000050 -0.000000315 -0.000000468 0.000005290 0.000001365 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -467.324228064550 -467.369230765399 -0.045002700849 -467.421419043152 -0.052188277753 -467.429677822805 -0.008258779652 -467.431248996513 -0.001571173708 -467.432416179108 -0.001167182596 -467.432745885235 -0.000329706126 -467.432890867650 -0.000144982415 -467.432967338030 -0.000076470380 -467.433003514071 -0.000036176041 -467.433010571189 -0.000007057118 -467.433012281401 -0.000001710212 -467.433012505969 -0.000000224567 -467.433012575660 -0.000000069691 -467.433012601658 -0.000000025998 -467.433012607120 -0.000000005462 -467.433012607601 -0.000000000480 -467.433012607643 -0.000000000043 -467.433012607650 -0.000000000007 -467.433012608 19 0.5576 4.616518298053e+02 -2.530180501584e+03 8.757237831406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072582 LenY= 3220999241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.5576 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.99D+02 6.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.80D+01 7.39D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.60D-01 1.84D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.18D-02 2.58D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-04 1.05D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-06 9.06D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 8.81D-09 7.02D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-11 6.64D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 5.41D-13 6.34D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.93D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 682 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.19 Bohr**3. 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1388.58 1407.51 1425.80 1434.81 1443.80 1478.27 1503.74 1534.35 1547.55 1614.27 1629.09 1654.62 1675.28 1678.54 1694.91 1720.18 1754.44 1782.90 1786.01 1795.27 1831.78 1842.12 1847.98 1854.07 1890.31 1899.99 1912.76 1932.15 1970.80 1988.05 2092.23 2095.38 2107.91 2124.31 2125.33 2135.92 2158.40 4341.74 4370.61 4404.82 4407.40 4419.20 4422.23 4432.96 4453.06 4461.77 4499.43 4512.72 4512.88 4521.29 4543.44 4577.11 4606.22 4644.90 4668.30 0.268486 0.279428 0.280372 0.231215 -467.164526 -467.153584 -467.152640 -467.201798 175.344 44.560 103.461 0.000 0.000 0.000 0.889 2.981 41.159 0.889 2.981 30.571 173.566 38.598 31.731 1 0.593 1.985 6.468 2 0.603 1.952 3.532 3 0.610 1.930 3.050 4 0.623 1.887 2.507 5 0.633 1.857 2.249 6 0.640 1.832 2.081 7 0.669 1.745 1.657 8 0.688 1.686 1.455 9 0.735 1.555 1.122 10 0.776 1.444 0.920 11 0.797 1.390 0.837 12 0.848 1.268 0.678 13 0.933 1.081 0.491 0.139213e+18 17.143680 39.474781 0.160191e+04 3.204637 7.378950 0.100000e+01 0.000000 0.000000 0.811508e+08 7.909293 18.211819 0.107090e+07 6.029750 13.884012 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1282 -0.4657 -0.1142 0.4963 -75.5362 -75.6271 -73.8184 -0.9805 1.2324 0.9418 -0.5423 -0.6332 1.1755 -0.9805 1.2324 0.9418 4.2493 -5.0337 -1.1231 -0.4062 5.8993 -3.5018 -2.2704 0.3982 -0.2905 0.6108 -2392.2883 -520.2690 -359.4759 -21.9089 17.5678 -11.2304 5.2438 2.4998 1.9597 -483.0857 -446.1456 -147.1005 3.4341 5.2984 8.6350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -467.4330126 0.557563 0. 0.081603 8.012E-9 5.949E-7 0.2684862 0.2794281 -467.1535845 -467.1526403 -467.2017979 C01 [X(C12H18)] -0.0504219 -0.1832295 -0.0449194 0.1312311 0.017403 0.0493421 -0.0400701 0.0410798 0.0171843 0.167607 0.0358903 0.1450077 -0.6767253 -0.0042306 0.0602522 -0.262857 -0.0913403 0.0012334 -0.0882142 0.0626046 -0.0272849 0.0269905 -0.0255535 -0.0844953 0.0263167 0.0300989 0.0192409 -0.0295479 -0.0355746 -0.1134954 0.0411758 -0.0308832 0.0051997 0.0030928 -0.0721897 0.0221459 0.0059456 0.0496787 0.0320989 0.4396272 0.1339867 0.0283075 0.279745 0.1065856 -0.0546696 0.0652195 -0.0953653 0.0843257 0.0587248 0.0253164 -0.0235559 -0.0865996 -0.0173642 0.0098375 0.0018427 0.0972303 -0.1057544 0.0821485 0.0663098 0.0280207 0.0344604 -0.0345368 -0.0439298 0.0196495 -0.0651798 0.0175685 0.171528 -0.015752 0.0267967 -0.0678189 -0.0215378 -0.0168447 0.0796804 -0.0136296 -0.0192329 -0.5505762 -0.3119475 0.0135173 0.103924 -0.0149753 0.0546724 -0.3372871 0.0079083 -0.0278983 0.1191151 0.0084315 -0.0840188 -0.1611218 0.0600787 -0.038101 -0.188673 -0.0917717 0.1839609 -0.0269199 -0.0035337 0.0519893 0.0313141 0.0362004 0.0625483 0.2345391 0.0203436 -0.1433153 -0.055051 0.0674151 -0.0146916 0.1377655 -0.0265908 0.0281109 -0.0569932 0.0459959 0.0323505 -0.0796363 -0.0018265 -0.057045 -0.0399903 0.0370431 -0.0603901 0.0155925 -0.0406137 -0.0164685 0.3789564 -0.3372533 0.0757073 -0.0590801 -0.1378575 0.0190979 -0.0506966 -0.1116042 0.0278526 0.058431 0.1937037 -0.0507259 0.0879769 0.2616366 -0.0336928 0.1427251 -0.0546682 0.1245117 -0.1123155 0.0891769 0.0655461 0.0075666 0.0786802 -0.0417082 -0.0750943 0.0017302 0.0139715 0.1576447 0.3261938 -0.0769853 -0.1385476 -0.2050425 0.107071 0.1151562 0.3534854 -0.0904597 0.077851 0.0212175 0.0216303 0.013916 0.0401239 0.0508648 0.0152211 0.0790484 0.0399652 0.0218243 -0.000289 0.050889 0.0060604 0.0156452 -0.0857367 0.0687119 -0.0251572 -0.0921983 -0.0364134 -0.0775771 0.0208992 -0.0007924 -0.1046269 0.0415596 -0.0454297 -0.0303876 0.0288986 0.1320111 -0.0988159 -0.0954961 -0.1573904 0.054852 0.0174807 -0.0859558 0.0002562 0.0490991 0.0387951 0.0046731 -0.0353478 0.0050727 0.0112367 0.0966647 -0.0258537 0.03428 -0.1201233 0.0283646 -0.0614797 -0.0229061 -0.0115528 -0.1255408 -0.0509685 0.0011337 0.0055701 0.0418853 0.0935715 0.0787292 0.015472 0.1038817 0.0671631 -0.0498502 -0.0310346 -0.0498969 0.1646603 -0.0629613 -0.0476056 0.0334021 0.0851186 0.0980819 -0.0430511 -0.0038392 -0.1945456 -0.0502202 -0.0475097 -0.0053918 -0.0604634 -0.0799444 0.0100652 -0.079294 -0.0812233 -0.0242314 -0.0699101 -0.0417793 0.0597608 -0.0128332 0.1140536 -0.1295993 0.0393043 0.0089035 0.0011908 0.0410133 -0.1934142 0.066258 0.0918214 0.1106473 0.0233829 -0.0203247 0.1073241 -0.0097587 -0.0083153 -0.0572205 -0.0539775 0.0287466 -0.0418573 0.0019915 0.0702413 0.1526509 0.1345771 -0.1208536 -0.1174683 -0.0824586 -0.0489752 -0.0032898 0.0072562 -0.0386966 -0.1020602 -0.0874056 -0.0216395 200.4695017|16.8056058|119.4319735|2.6748708|2.0789827|106.654855 -0.000000066 0.000000191 -0.000000862 -0.000000070 -0.000000400 -0.000000193 -0.000000142 0.000000822 -0.000000808 -0.000000044 -0.000000055 -0.000001471 0.000000041 -0.000000151 0.000000624 -0.000000042 0.000000486 0.000000816 0.000000116 -0.000000569 0.000001150 0.000000141 -0.000000995 -0.000000270 0.000000096 -0.000000380 0.000000016 -0.000000029 0.000000157 -0.000000685 -0.000000122 0.000000755 -0.000000528 -0.000000013 -0.000000122 -0.000001193 0.000000154 -0.000000999 0.000000123 0.000000046 -0.000000008 0.000000004 -0.000000095 0.000000717 0.000000564 0.000000130 -0.000000705 0.000000494 -0.000000027 0.000000019 -0.000000740 -0.000000073 0.000000597 0.000000751 -0.000000177 0.000001300 0.000000263 -0.000000048 0.000000685 0.000001140 0.000000038 -0.000000293 0.000000380 0.000000190 -0.000001298 0.000000130 0.000000147 -0.000000788 0.000001110 0.000000001 -0.000000192 -0.000000568 -0.000000129 0.000000622 -0.000001138 -0.000000136 0.000001095 0.000000488 -0.000000038 0.000000605 0.000001428 0.000000109 -0.000000539 0.000000667 0.000000095 -0.000000804 -0.000000878 -0.000000053 0.000000246 -0.000000813 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0322,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5274,-.5444;-3.4645,.5993,.4147;-3.8696,.281,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5768,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.0839,-2.1388;1.2298,-1.6549,-1.2747;2.593,1.3014,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8495,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.763,-1.3822;3.2858,1.7811,.317; Gaussian 16 GINC-N7072 ZW519 E-TS-housan-ABO-fo_tight_redo ES64L-G16RevC.02 84 C1[X(C12H18)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0322,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5274,-.5444;-3.4645,.5993,.4147;-3.8696,.281,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5768,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.0839,-2.1388;1.2298,-1.6549,-1.2747;2.593,1.3014,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8495,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.763,-1.3822;3.2858,1.7811,.317; E-TS-housan-ABO-fo_tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9525088.1.houk_pod_smp.q/Gau-17458.chk" 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 18 21 21 24 24 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 21 26 27 24 28 29 30 1.5329 1.1029 1.0976 1.5423 1.4968 1.089 1.7885 2.1255 1.1004 1.0941 1.4701 1.5111 1.0914 1.105 1.0983 1.5252 1.531 1.4178 1.5773 1.0997 1.1016 1.5316 1.1007 1.1011 1.522 1.0947 1.5625 1.101 1.1006 1.5543 1.1011 1.1067 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 24 15 15 15 21 21 26 16 16 16 18 18 24 17 17 17 21 21 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 21 26 27 26 27 27 18 24 28 24 28 28 21 29 30 29 30 30 112.6 111.5446 95.8816 107.9347 115.4349 113.1695 110.7873 122.5569 83.5906 101.2684 120.3842 107.6432 107.5201 87.1742 159.0872 115.93 114.9741 112.4441 118.7533 115.5937 87.1453 123.1282 113.3259 122.0201 124.5901 93.3749 115.4517 112.5588 114.9122 112.3077 107.8622 112.6574 110.1065 114.9411 102.5374 110.2796 105.3386 97.7856 113.279 113.3826 112.3219 111.3634 108.4858 92.1048 113.6735 113.2936 113.5729 114.3363 109.1513 106.6921 120.8888 120.4916 105.2161 111.7028 111.0651 111.671 109.9504 107.2819 100.3499 98.7512 117.4376 110.586 113.2488 114.7838 98.9305 116.1993 110.6528 110.5976 113.7008 106.8722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 22 22 22 23 23 23 14 14 14 25 25 25 15 15 15 26 26 26 27 27 27 16 16 16 18 18 18 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 21 26 27 21 26 27 21 26 27 18 24 28 18 24 28 18 24 28 21 29 30 21 29 30 16 24 28 16 24 28 16 24 28 17 29 30 17 29 30 17 29 30 75.8936 -131.9472 121.333 -38.0728 -162.5766 -10.4173 -117.1372 83.4571 -44.807 107.3523 0.6324 -158.7733 -0.7452 118.9497 -116.6094 -119.2208 0.474 124.9149 115.7194 -124.5858 -0.1449 -51.1251 174.8663 156.0235 22.0149 58.7556 -75.2531 -0.6429 129.6124 -122.8108 7.4445 104.2433 -125.5014 84.6883 -161.5264 -42.7818 -31.614 82.1713 -159.0841 -152.6588 -38.8736 79.8711 -16.9969 96.7883 -144.467 43.9107 -138.8701 -177.8726 -0.6534 0.6361 -119.4996 116.7132 48.6997 -71.436 164.7768 -128.4362 111.4281 -12.3591 163.059 -78.5074 45.6922 44.7359 163.1695 -72.6309 -67.0452 51.3884 175.588 176.1443 59.2035 -66.1592 -63.7466 179.3126 53.95 51.6689 -65.2719 169.3655 -145.5808 71.6057 85.755 -57.0585 -24.2025 -167.016 -8.3451 112.9969 -127.2717 -127.5106 -6.1687 113.5627 110.5756 -128.0825 -8.3511 54.5308 -58.4082 177.6873 171.558 58.619 -65.2855 -62.2722 -175.2112 60.8844 -13.7392 104.5692 -133.3476 129.2527 -112.439 9.6442 -29.9729 73.5482 -156.0065 -151.3356 -47.8145 82.6308 89.6968 -166.7821 -36.3368 46.3034 -76.1417 163.6197 -58.292 179.2629 59.0243 172.0768 49.6317 -70.6069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.09394 0.00032 0.00224 0.00393 0.00429 0.00595 0.00737 0.01202 0.01322 0.01497 0.01554 0.01898 0.01989 0.02123 0.02366 0.02604 0.02890 0.03021 0.03421 0.03621 0.03803 0.03865 0.03881 0.04059 0.04077 0.04199 0.04280 0.04308 0.04336 0.04570 0.04826 0.04864 0.04919 0.05205 0.05277 0.05290 0.05688 0.06027 0.06105 0.06356 0.06458 0.06936 0.07046 0.07570 0.08165 0.08356 0.08813 0.08925 0.09758 0.10775 0.11882 0.15106 0.17639 0.19968 0.21138 0.21824 0.21980 0.22930 0.23826 0.23894 0.24493 0.26774 0.28135 0.28893 0.30661 0.32491 0.33105 0.33262 0.33610 0.33761 0.33794 0.33913 0.33994 0.34124 0.34210 0.34221 0.34329 0.34538 0.34639 0.34933 0.35801 0.35851 0.36634 0.36962 R8 R7 D22 R18 D9 1 -0.66779 0.45618 -0.14351 0.14344 0.14230 D25 D53 D1 D46 D5 Angle between quadratic step and forces= 86.38 degrees. 1 2 0.00000295 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.89674 2.08426 2.07421 2.91450 2.82861 2.05783 3.37978 4.01666 2.07943 2.06752 2.77800 2.85552 2.06253 2.08822 2.07545 2.88216 2.89308 2.67924 2.98067 2.07814 2.08174 2.89436 2.08003 2.08083 2.87618 2.06875 2.95276 2.08068 2.07981 2.93714 2.08078 2.09137 2.08261 1.96524 1.94682 1.67345 1.88382 2.01472 1.97518 1.93360 2.13902 1.45893 1.76747 2.10110 1.87873 1.87658 1.52148 2.77659 2.02336 2.00668 1.96252 2.07264 2.01749 1.52097 2.14899 1.97791 2.12965 2.17451 1.62970 2.01501 1.96452 2.00560 1.96014 1.88255 1.96624 1.92172 2.00610 1.78961 1.92474 1.83850 1.70668 1.97709 1.97890 1.96039 1.94366 1.89343 1.60753 1.98398 1.97735 1.98222 1.99555 1.90505 1.86213 2.10991 2.10298 1.83637 1.94958 1.93845 1.94903 1.91900 1.87242 1.75144 1.72353 2.04967 1.93009 1.97656 2.00335 1.72666 2.02806 1.93126 1.93029 1.98445 1.86527 1.32459 -2.30291 2.11766 -0.66450 -2.83750 -0.18182 -2.04443 1.45660 -0.78203 1.87365 0.01104 -2.77112 -0.01301 2.07606 -2.03522 -2.08080 0.00827 2.18018 2.01968 -2.17443 -0.00253 -0.89230 3.05199 2.72312 0.38423 1.02548 -1.31341 -0.01122 2.26216 -2.14345 0.12993 1.81939 -2.19041 1.47809 -2.81917 -0.74668 -0.55177 1.43416 -2.77654 -2.66440 -0.67847 1.39401 -0.29665 1.68928 -2.52142 0.76639 -2.42374 -3.10446 -0.01140 0.01110 -2.08566 2.03703 0.84997 -1.24679 2.87590 -2.24164 1.94479 -0.21571 2.84592 -1.37021 0.79748 0.78079 2.84785 -1.26765 -1.17016 0.89690 3.06459 3.07430 1.03330 -1.15470 -1.11259 3.12960 0.94160 0.90179 -1.13921 2.95599 -2.54086 1.24975 1.49671 -0.99586 -0.42241 -2.91498 -0.14565 1.97217 -2.22131 -2.22548 -0.10766 1.98204 1.92991 -2.23546 -0.14575 0.95174 -1.01942 3.10123 2.99425 1.02309 -1.13945 -1.08685 -3.05801 1.06263 -0.23979 1.82508 -2.32735 2.25588 -1.96243 0.16832 -0.52313 1.28366 -2.72283 -2.64131 -0.83452 1.44218 1.56550 -2.91090 -0.63420 0.80815 -1.32892 2.85570 -1.01739 3.12873 1.03017 3.00331 0.86624 -1.23232 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.89674 2.08426 2.07421 2.91450 2.82861 2.05783 3.37978 4.01666 2.07943 2.06752 2.77800 2.85552 2.06253 2.08822 2.07545 2.88216 2.89308 2.67924 2.98067 2.07814 2.08174 2.89436 2.08003 2.08083 2.87618 2.06875 2.95276 2.08068 2.07981 2.93714 2.08078 2.09137 2.08261 1.96524 1.94682 1.67345 1.88382 2.01472 1.97518 1.93360 2.13902 1.45893 1.76747 2.10110 1.87873 1.87658 1.52148 2.77659 2.02336 2.00668 1.96252 2.07264 2.01749 1.52097 2.14899 1.97791 2.12965 2.17451 1.62970 2.01501 1.96452 2.00560 1.96014 1.88255 1.96624 1.92172 2.00610 1.78961 1.92474 1.83850 1.70668 1.97709 1.97890 1.96039 1.94366 1.89343 1.60753 1.98398 1.97735 1.98222 1.99555 1.90505 1.86213 2.10991 2.10298 1.83637 1.94958 1.93845 1.94903 1.91900 1.87242 1.75144 1.72353 2.04967 1.93009 1.97656 2.00335 1.72666 2.02806 1.93126 1.93029 1.98445 1.86527 1.32459 -2.30291 2.11766 -0.66449 -2.83750 -0.18182 -2.04443 1.45660 -0.78203 1.87365 0.01104 -2.77112 -0.01301 2.07606 -2.03522 -2.08080 0.00827 2.18018 2.01968 -2.17443 -0.00253 -0.89230 3.05199 2.72312 0.38423 1.02548 -1.31341 -0.01122 2.26216 -2.14345 0.12993 1.81939 -2.19041 1.47808 -2.81917 -0.74669 -0.55177 1.43415 -2.77655 -2.66440 -0.67848 1.39401 -0.29666 1.68927 -2.52143 0.76639 -2.42374 -3.10446 -0.01140 0.01110 -2.08566 2.03703 0.84997 -1.24679 2.87590 -2.24163 1.94479 -0.21571 2.84592 -1.37021 0.79748 0.78079 2.84784 -1.26765 -1.17016 0.89690 3.06459 3.07430 1.03330 -1.15470 -1.11259 3.12960 0.94160 0.90179 -1.13921 2.95599 -2.54086 1.24975 1.49671 -0.99586 -0.42241 -2.91498 -0.14565 1.97217 -2.22131 -2.22548 -0.10766 1.98204 1.92991 -2.23546 -0.14575 0.95174 -1.01942 3.10123 2.99425 1.02309 -1.13945 -1.08685 -3.05801 1.06263 -0.23979 1.82508 -2.32735 2.25588 -1.96243 0.16832 -0.52313 1.28366 -2.72283 -2.64131 -0.83452 1.44218 1.56550 -2.91090 -0.63420 0.80815 -1.32892 2.85570 -1.01739 3.12873 1.03017 3.00331 0.86624 -1.23232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000015 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.603996e-14 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 18 21 21 24 24 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 21 26 27 24 28 29 30 1.5329 1.1029 1.0976 1.5423 1.4968 1.089 1.7885 2.1255 1.1004 1.0941 1.4701 1.5111 1.0914 1.105 1.0983 1.5252 1.531 1.4178 1.5773 1.0997 1.1016 1.5316 1.1007 1.1011 1.522 1.0947 1.5625 1.101 1.1006 1.5543 1.1011 1.1067 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 24 15 15 15 21 21 26 16 16 16 18 18 24 17 17 17 21 21 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 21 26 27 26 27 27 18 24 28 24 28 28 21 29 30 29 30 30 112.6 111.5446 95.8816 107.9347 115.4349 113.1695 110.7873 122.5569 83.5906 101.2684 120.3842 107.6432 107.5201 87.1742 159.0872 115.93 114.9741 112.4441 118.7533 115.5937 87.1453 123.1282 113.3259 122.0201 124.5901 93.3749 115.4517 112.5588 114.9122 112.3077 107.8622 112.6574 110.1065 114.9411 102.5374 110.2796 105.3386 97.7856 113.279 113.3826 112.3219 111.3634 108.4858 92.1048 113.6735 113.2936 113.5729 114.3363 109.1513 106.6921 120.8888 120.4916 105.2161 111.7028 111.0651 111.671 109.9504 107.2819 100.3499 98.7512 117.4376 110.586 113.2488 114.7838 98.9305 116.1993 110.6528 110.5976 113.7008 106.8722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 22 22 22 23 23 23 14 14 14 25 25 25 15 15 15 26 26 26 27 27 27 16 16 16 18 18 18 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 21 26 27 21 26 27 21 26 27 18 24 28 18 24 28 18 24 28 21 29 30 21 29 30 16 24 28 16 24 28 16 24 28 17 29 30 17 29 30 17 29 75.8936 -131.9472 121.333 -38.0728 -162.5766 -10.4173 -117.1372 83.4571 -44.807 107.3523 0.6324 -158.7733 -0.7452 118.9497 -116.6094 -119.2208 0.474 124.9149 115.7194 -124.5858 -0.1449 -51.1251 174.8663 156.0235 22.0149 58.7556 -75.2531 -0.6429 129.6124 -122.8108 7.4445 104.2433 -125.5014 84.6883 -161.5264 -42.7818 -31.614 82.1713 -159.0841 -152.6588 -38.8736 79.8711 -16.9969 96.7883 -144.467 43.9107 -138.8701 -177.8726 -0.6534 0.6361 -119.4996 116.7132 48.6997 -71.436 164.7768 -128.4362 111.4281 -12.3591 163.059 -78.5074 45.6922 44.7359 163.1695 -72.6309 -67.0452 51.3884 175.588 176.1443 59.2035 -66.1592 -63.7466 179.3126 53.95 51.6689 -65.2719 169.3655 -145.5808 71.6057 85.755 -57.0585 -24.2025 -167.016 -8.3451 112.9969 -127.2717 -127.5106 -6.1687 113.5627 110.5756 -128.0825 -8.3511 54.5308 -58.4082 177.6873 171.558 58.619 -65.2855 -62.2722 -175.2112 60.8844 -13.7392 104.5692 -133.3476 129.2527 -112.439 9.6442 -29.9729 73.5482 -156.0065 -151.3356 -47.8145 82.6308 89.6968 -166.7821 -36.3368 46.3034 -76.1417 163.6197 -58.292 179.2629 59.0243 172.0768 49.6317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 45 45 725.3967716150 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0248955846 0.000000 1.532886 0.000000 1.102942 2.205826 0.000000 1.097624 2.188665 1.779560 0.000000 2.493769 1.496837 2.913855 3.437140 0.000000 2.759262 2.211750 2.771890 3.828185 1.100387 0.000000 3.483193 2.195544 3.932058 4.325325 1.094085 1.824045 0.000000 2.309141 1.088956 3.097460 2.530188 2.252827 3.155221 2.537023 0.000000 2.221800 1.788504 3.027418 2.978465 1.470052 2.219953 2.178912 2.357369 0.000000 1.542287 2.283180 2.248619 2.217102 2.490694 2.770452 3.477381 3.036521 1.511078 0.000000 2.250464 3.085599 2.490888 3.025677 2.917509 2.797785 3.931849 3.988722 2.216121 1.105036 0.000000 2.210092 3.039168 3.019559 2.395491 3.435398 3.842679 4.320583 3.526958 2.179328 1.098280 1.780966 0.000000 3.135707 2.554145 4.051852 3.676121 2.248057 3.127043 2.522156 2.718611 1.091446 2.312399 3.034769 2.558574 0.000000 2.853232 2.125526 2.768939 3.229748 2.947367 3.143058 3.292309 2.339972 3.849517 4.134918 4.708569 4.934482 4.617120 0.000000 3.595121 3.056405 3.116964 4.231746 3.259507 2.948257 3.582610 3.599406 4.459497 4.694826 4.948169 5.664295 5.351393 1.525171 0.000000 4.139700 3.016449 4.249210 4.427890 3.631382 4.023300 3.506989 2.750523 4.623352 5.269647 5.940217 6.011391 5.141947 1.530953 2.384050 0.000000 3.195913 3.011569 2.985885 3.146712 4.148133 4.322806 4.621737 3.077526 4.764862 4.699925 5.302439 5.323635 5.533145 1.417793 2.415626 2.345695 0.000000 4.962210 4.323865 4.509710 5.406663 4.641561 4.438826 4.735257 4.578892 5.866724 6.179113 6.503104 7.093227 6.664036 2.337904 1.577301 2.376411 2.750234 0.000000 3.503473 3.434941 2.725494 4.144643 3.658222 3.122289 4.220236 4.162774 4.697680 4.600768 4.671359 5.567833 5.701183 2.204815 1.099703 3.376035 2.668471 2.239382 0.000000 3.886618 3.135908 3.521441 4.708839 2.820434 2.371842 2.962020 3.752644 4.203498 4.674523 4.832440 5.716289 5.044519 2.207550 1.101608 2.760293 3.390212 2.228754 1.786367 0.000000 5.025924 4.218481 4.849636 5.227820 4.865867 5.011502 4.851653 4.094512 5.915031 6.334067 6.897540 7.101369 6.550712 2.204984 2.494614 1.531631 2.338103 1.562532 3.310673 3.181030 0.000000 4.353457 3.201444 4.683546 4.431557 4.031430 4.650613 3.857775 2.562400 4.754065 5.447949 6.270443 6.025954 5.091083 2.215535 3.397434 1.100702 2.691731 3.394444 4.314321 3.777650 2.214916 0.000000 4.582046 3.263301 4.721442 5.058485 3.420027 3.787836 3.004812 3.077849 4.588363 5.474653 6.071614 6.289576 5.027518 2.211235 2.597216 1.101129 3.330589 2.658860 3.686021 2.518505 2.224497 1.794231 0.000000 4.677637 4.247947 4.493050 4.575996 5.280473 5.485564 5.515897 4.072782 6.036183 6.151357 6.781924 6.762229 6.703525 2.359296 3.089468 2.342224 1.522012 2.562245 3.550364 4.046663 1.554267 2.576848 3.372653 0.000000 3.103338 3.424380 2.621170 2.979620 4.540726 4.545813 5.205161 3.714511 5.025167 4.629638 5.092921 5.215058 5.894578 2.191395 2.785641 3.384187 1.094737 3.282903 2.581764 3.803510 3.233742 3.773762 4.296375 2.281638 0.000000 5.442426 5.068985 4.820275 5.806429 5.473856 5.160293 5.696908 5.388500 6.629509 6.735661 6.979765 7.628637 7.498137 3.055922 2.232625 3.325591 3.035017 1.101050 2.404651 3.014222 2.219109 4.255269 3.741464 2.737308 3.268517 0.000000 5.750809 4.951312 5.332236 6.301285 4.989240 4.730813 4.887522 5.199478 6.341919 6.823958 7.092293 7.791172 7.082352 3.157243 2.224202 2.867461 3.795657 1.100586 2.939354 2.378880 2.196894 3.898411 2.741826 3.505877 4.368066 1.773017 0.000000 6.090102 5.191091 5.948196 6.263916 5.763688 5.939016 5.598549 4.953459 6.846292 7.367717 7.951081 8.122047 7.401415 3.267016 3.459352 2.261087 3.362968 2.238789 4.292771 4.000947 1.101099 2.700879 2.687254 2.250108 4.245983 2.753723 2.457075 0.000000 5.158420 4.656190 5.167261 4.885456 5.803589 6.180940 5.958386 4.228778 6.415363 6.597725 7.352637 7.081348 6.943703 3.058560 4.048836 2.711326 2.242461 3.529651 4.584595 4.923619 2.202457 2.482969 3.752956 1.106703 3.029177 3.776973 4.360029 2.552631 0.000000 5.337181 5.125327 4.972239 5.197518 6.133132 6.200618 6.443696 5.065370 6.898392 6.853738 7.389665 7.465110 7.638629 3.194258 3.583446 3.348920 2.171243 2.850271 3.798889 4.618434 2.237710 3.668256 4.308930 1.102068 2.473329 2.578809 3.794175 2.719116 1.774072 0.000000 C12H18 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0323,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5273,-.5444;-3.4645,.5993,.4147;-3.8696,.2811,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8494,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.7629,-1.3822;3.2859,1.781,.317; 2.1703100 0.5668883 0.5338475 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -467.433012607652 -467.433012608 1 0.5576 4.616518300451e+02 -2.530180501918e+03 8.757237832347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072582 LenY= 3220999241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.5576 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.99D+02 6.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.80D+01 7.39D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.60D-01 1.84D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.18D-02 2.58D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-04 1.05D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-06 9.06D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 8.81D-09 7.02D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-11 6.64D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 5.41D-13 6.34D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.93D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 682 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.19 Bohr**3. 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