Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 316.2225063999998 AuxInfo=1/0/N:21,22,19,20,16,14,15,17,18,13,12,11,2,3,10,9,8,7,6,4,5,1/E:(3,4)(8,9)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,20.1,21.1/rA:31nSFFO1O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;s1;;s1;s6;;;s1s8s9;s6s9s10;s7;s6;s10;s14s15;s2s13;s3s13;s17;s18;s15;s19s20;s7;s14;s16;s19;s20;s21;s21;s21;s22;/rC:-.8236,-1.8112,-.4511;-.5522,1.856,-.7504;-4.1363,-.9766,.2093;-1.3883,-2.1484,.8281;-.5872,-2.7551,-1.5094;2.2371,-.0502,.8593;-1.7662,-.6068,-1.1121;1.0722,-.6525,1.0891;1.5399,-.6434,-1.1287;3.6467,.4969,-.9692;.7188,-.9829,-.134;2.524,-.0434,-.4924;-2.3018,.3854,-.2755;3.0785,.4855,1.7682;4.4788,1.0205,-.1096;4.2227,1.036,1.2947;-1.6855,1.617,-.0863;-3.4958,.1641,.4039;-2.2076,2.5926,.736;-4.0378,1.1078,1.2544;5.7445,1.6215,-.6289;-3.3853,2.3192,1.4142;-1.4738,-.3356,-2.043;2.783,.4361,2.8056;4.933,1.4778,1.9778;-1.6979,3.5394,.8443;-4.9617,.8934,1.7724;6.6149,1.1523,-.1679;5.7927,2.6864,-.3955;5.8084,1.4968,-1.7059;-3.8048,3.0664,2.0732; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1179 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 819 ENuc 2031.2959876970 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.122e-05 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.415 sec 16 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 316.2225063999998 AuxInfo=1/0/N:21,22,19,20,16,14,15,17,18,13,12,11,2,3,10,9,8,7,6,4,5,1/E:(3,4)(8,9)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,20.1,21.1/rA:31nSFFO1O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;s1;;s1;s6;;;s1s8s9;s6s9s10;s7;s6;s10;s14s15;s2s13;s3s13;s17;s18;s15;s19s20;s7;s14;s16;s19;s20;s21;s21;s21;s22;/rC:-.8236,-1.8112,-.4511;-.5522,1.856,-.7504;-4.1363,-.9766,.2093;-1.3883,-2.1484,.8281;-.5872,-2.7551,-1.5094;2.2371,-.0502,.8593;-1.7662,-.6068,-1.1121;1.0722,-.6525,1.0891;1.5399,-.6434,-1.1287;3.6467,.4969,-.9692;.7188,-.9829,-.134;2.524,-.0434,-.4924;-2.3018,.3854,-.2755;3.0785,.4855,1.7682;4.4788,1.0205,-.1096;4.2227,1.036,1.2947;-1.6855,1.617,-.0863;-3.4958,.1641,.4039;-2.2076,2.5926,.736;-4.0378,1.1078,1.2544;5.7445,1.6215,-.6289;-3.3853,2.3192,1.4142;-1.4738,-.3356,-2.043;2.783,.4361,2.8056;4.933,1.4778,1.9778;-1.6979,3.5394,.8443;-4.9617,.8934,1.7724;6.6149,1.1523,-.1679;5.7927,2.6864,-.3955;5.8084,1.4968,-1.7059;-3.8048,3.0664,2.0732; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 316.2225063999998 AuxInfo=1/0/N:21,22,19,20,16,14,15,17,18,13,12,11,2,3,10,9,8,7,6,4,5,1/E:(3,4)(8,9)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,20.1,21.1/rA:31nSFFO1O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;s1;;s1;s6;;;s1s8s9;s6s9s10;s7;s6;s10;s14s15;s2s13;s3s13;s17;s18;s15;s19s20;s7;s14;s16;s19;s20;s21;s21;s21;s22;/rC:-.8236,-1.8112,-.4511;-.5522,1.856,-.7504;-4.1363,-.9766,.2093;-1.3883,-2.1484,.8281;-.5872,-2.7551,-1.5094;2.2371,-.0502,.8593;-1.7662,-.6068,-1.1121;1.0722,-.6525,1.0891;1.5399,-.6434,-1.1287;3.6467,.4969,-.9692;.7188,-.9829,-.134;2.524,-.0434,-.4924;-2.3018,.3854,-.2755;3.0785,.4855,1.7682;4.4788,1.0205,-.1096;4.2227,1.036,1.2947;-1.6855,1.617,-.0863;-3.4958,.1641,.4039;-2.2076,2.5926,.736;-4.0378,1.1078,1.2544;5.7445,1.6215,-.6289;-3.3853,2.3192,1.4142;-1.4738,-.3356,-2.043;2.783,.4361,2.8056;4.933,1.4778,1.9778;-1.6979,3.5394,.8443;-4.9617,.8934,1.7724;6.6149,1.1523,-.1679;5.7927,2.6864,-.3955;5.8084,1.4968,-1.7059;-3.8048,3.0664,2.0732; 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54.1795 54.3452 54.7408 55.0526 55.1969 55.7099 55.9039 56.1980 56.3559 56.4829 56.7353 57.2909 57.4974 57.6474 57.8058 58.0336 58.2913 58.4903 59.2529 59.6506 59.9006 60.2997 60.5312 60.7538 61.1510 61.6830 61.8285 61.8539 62.1049 62.5651 62.8752 63.4081 63.6495 63.8946 64.2142 64.6316 64.6920 64.8158 64.9694 65.7768 65.8598 66.0206 66.1308 66.4534 66.6559 66.8992 67.1423 67.6072 67.9440 68.2322 68.4116 68.7676 68.9179 69.2671 69.2790 69.3265 69.6841 70.1028 70.2840 70.5260 70.8084 70.8902 71.3150 71.5666 71.7354 72.2130 72.9752 73.3964 73.7631 74.0997 74.4229 74.9156 75.1558 75.5663 75.6938 75.9943 76.3373 76.5213 76.6593 76.7810 77.4602 77.8464 78.0209 78.1011 78.3126 78.6226 78.7847 79.1852 79.5796 79.7455 79.8220 80.0903 80.2735 80.4430 80.6661 80.7256 81.1340 81.3915 81.4532 81.6027 81.8843 81.9712 82.1080 82.2322 82.3709 82.5426 82.5893 82.7904 83.0303 83.2146 83.6114 83.9303 84.0708 84.2092 84.3671 84.4953 84.9712 85.0413 85.3346 85.5608 85.6091 85.7313 85.9898 86.1655 86.2733 86.5399 86.6871 86.9875 87.0186 87.1821 87.3508 87.5401 87.8191 87.9339 88.2744 88.3668 88.6383 88.8233 89.0191 89.1538 89.2920 89.5089 89.8001 89.9883 90.4164 90.5196 90.6664 90.9291 90.9909 91.2203 91.3473 91.7597 91.8362 92.0239 92.3671 92.5839 92.6778 92.7673 93.0326 93.2676 93.2838 93.4521 93.7258 93.8279 94.0796 94.2692 94.5540 94.8437 94.9373 95.3599 95.4666 95.7314 95.8990 96.1236 96.2922 96.6595 96.9340 97.1824 97.2465 97.5678 97.6446 97.7910 97.9034 98.2349 98.5696 98.8186 98.8917 99.1547 99.3669 99.6952 100.1010 100.2659 100.3633 100.9962 101.3530 101.7130 102.0170 102.5077 102.6404 103.0785 103.5267 103.7286 103.8088 104.2850 104.5329 104.8310 105.1017 105.2043 105.3106 105.3666 105.7210 105.8101 106.0919 106.1690 106.5645 106.8959 107.0391 107.1106 107.4443 107.8500 108.1266 108.4512 108.6241 108.7111 109.2095 109.7376 109.8500 110.1086 110.2665 110.3041 110.4932 110.8193 111.2196 111.5107 111.8027 111.9673 112.5724 113.0841 113.2487 113.6195 113.8065 113.8881 114.0903 114.3786 114.4279 114.7143 114.8486 114.9471 115.1948 115.4187 115.9927 116.1169 116.9161 117.0451 117.1264 117.4383 117.5210 117.7856 117.9113 117.9724 118.3836 118.7298 119.3415 119.6010 120.0779 120.4702 120.7785 120.9042 121.0496 121.2378 121.8126 122.2878 122.5972 123.3675 123.8758 124.0016 124.3184 125.6504 125.8952 126.2138 126.9831 127.3064 127.4664 128.0348 128.3367 128.6217 128.6592 129.3022 129.8252 129.9864 130.0064 130.5569 130.6705 131.3517 131.5283 131.6659 132.3935 132.5515 133.0699 133.3138 133.7168 133.8960 134.0675 134.1558 134.3027 134.7870 135.3112 135.6016 136.2054 136.5837 136.6648 136.9070 137.7510 138.7185 139.0367 139.2796 140.0196 140.4526 140.5885 140.8210 141.1080 141.2517 141.4563 142.0863 142.4027 142.4503 142.5597 142.7074 142.8411 142.9915 143.1058 143.2673 143.3979 143.4423 143.6373 144.0969 144.2826 144.8470 145.1111 145.3672 145.6181 145.6827 145.9840 146.1219 146.3777 146.4700 146.8691 147.4084 147.5056 147.8495 147.8965 148.0908 148.5946 148.7616 149.0858 149.8499 150.6297 150.8043 151.0221 151.1017 151.5361 151.7151 152.1362 152.4794 153.4057 153.7406 153.8199 154.5200 154.8214 155.2492 155.4270 155.7095 155.9111 156.4260 156.6567 157.9658 158.1562 158.4856 159.0373 159.7273 160.2725 160.8546 161.3408 162.2233 163.0956 164.1852 164.4586 166.1001 166.7587 166.8933 168.7211 172.1887 174.6120 175.0043 175.8373 176.4755 176.7154 177.1344 177.8446 179.0390 185.5373 186.2009 187.2171 187.4278 188.1929 189.0427 189.4706 189.5777 189.9221 190.2168 191.1673 191.9298 192.5144 193.1505 195.5443 196.2920 196.8915 197.5007 199.4612 200.9620 205.1865 206.1613 206.2183 210.3127 212.5459 214.0413 216.8177 229.9350 230.7030 235.3811 235.6772 241.0888 241.7081 247.7382 247.9360 248.6726 249.4739 259.8984 263.8385 277.6480 614.0603 619.2754 627.8181 629.9404 630.3858 631.9921 632.9221 634.8182 636.3163 643.3628 644.4543 648.5866 653.5132 881.2640 886.0725 889.5913 893.9621 902.1941 1192.5762 1200.4236 1564.1949 1564.8258 -0.0000000 0 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.843771 -0.195732 -0.170539 -0.424645 -0.427510 0.146056 -0.203067 -0.286811 -0.266366 -0.262544 0.046879 0.246692 0.027169 0.018411 0.150786 -0.166466 0.194723 0.228868 -0.152975 -0.144030 -0.238385 -0.104361 0.159999 0.158718 0.132078 0.124954 0.125760 0.096871 0.098188 0.111169 0.132338 0 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 15.1562 9.1957 9.1705 8.4246 8.4275 6.8539 7.2031 7.2868 7.2664 7.2625 5.9531 5.7533 5.9728 5.9816 5.8492 6.1665 5.8053 5.7711 6.1530 6.1440 6.2384 6.1044 0.8400 0.8413 0.8679 0.8750 0.8742 0.9031 0.9018 0.8888 0.8677 16.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.5623 1.3569 1.5988 1.3369 1.3418 1.6310 0.9632 1.2012 0.9408 0.9720 1.4674 1.4569 1.4006 0.9732 1.3991 0.9756 0.9801 0.9772 0.9987 0.9678 0 3 0 4 0 6 0 10 1 16 2 17 5 7 5 11 5 13 6 12 6 22 7 10 8 10 8 11 9 11 9 14 12 16 12 17 13 15 13 23 14 15 14 20 15 24 16 18 17 19 18 21 18 25 19 21 19 26 20 27 20 28 20 29 21 30 -0.014903171 -1484.869602694663 17.39904 -15.77964 1.61940 12.46875 -9.57699 2.89176 5.06111 -3.59809 1.46302 3.62287 9.20859