Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8887,-1.3537,-.1419;-.6728,-1.5053,-1.5576;-1.8836,-2.1448,.5338;-.2812,2.3571,-.0579;-1.1264,.2741,.2077;.5302,-1.547,.7041;-2.5389,.7344,.2352;-.077,1.1711,.0358;1.3008,.6183,.0316;1.586,-.7035,.3776;-2.9837,1.3351,-1.0917;-2.8012,1.6373,1.4316;2.3535,1.4778,-.2747;2.9023,-1.1475,.4307;3.6617,1.0391,-.2301;3.9316,-.2755,.1309;-3.1224,-.1709,.4016;.7373,-2.5097,.9359;-4.0586,1.5157,-1.0584;-2.4903,2.2812,-1.3001;-2.7901,.6511,-1.918;-3.8774,1.7832,1.5286;-2.3372,2.6141,1.3269;-2.4467,1.1743,2.352;2.1257,2.5011,-.5387;3.1175,-2.1749,.6969;4.4696,1.7152,-.4716;4.9535,-.6285,.1703; 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 918 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 675 ENuc 1335.9573278196 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 7.039e-06 Time for diagonalization 0.154 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.237 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8887,-1.3537,-.1419;-.6728,-1.5053,-1.5576;-1.8836,-2.1448,.5338;-.2812,2.3571,-.0579;-1.1264,.2741,.2077;.5302,-1.547,.7041;-2.5389,.7344,.2352;-.077,1.1711,.0358;1.3008,.6183,.0316;1.586,-.7035,.3776;-2.9837,1.3351,-1.0917;-2.8012,1.6373,1.4316;2.3535,1.4778,-.2747;2.9023,-1.1475,.4307;3.6617,1.0391,-.2301;3.9316,-.2755,.1309;-3.1224,-.1709,.4016;.7373,-2.5097,.9359;-4.0586,1.5157,-1.0584;-2.4903,2.2812,-1.3001;-2.7901,.6511,-1.918;-3.8774,1.7832,1.5286;-2.3372,2.6141,1.3269;-2.4467,1.1743,2.352;2.1257,2.5011,-.5387;3.1175,-2.1749,.6969;4.4696,1.7152,-.4716;4.9535,-.6285,.1703; 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 4 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8887,-1.3537,-.1419;-.6728,-1.5053,-1.5576;-1.8836,-2.1448,.5338;-.2812,2.3571,-.0579;-1.1264,.2741,.2077;.5302,-1.547,.7041;-2.5389,.7344,.2352;-.077,1.1711,.0358;1.3008,.6183,.0316;1.586,-.7035,.3776;-2.9837,1.3351,-1.0917;-2.8012,1.6373,1.4316;2.3535,1.4778,-.2747;2.9023,-1.1475,.4307;3.6617,1.0391,-.2301;3.9316,-.2755,.1309;-3.1224,-.1709,.4016;.7373,-2.5097,.9359;-4.0586,1.5157,-1.0584;-2.4903,2.2812,-1.3001;-2.7901,.6511,-1.918;-3.8774,1.7832,1.5286;-2.3372,2.6141,1.3269;-2.4467,1.1743,2.352;2.1257,2.5011,-.5387;3.1175,-2.1749,.6969;4.4696,1.7152,-.4716;4.9535,-.6285,.1703; -1121.74792412 1335.95732782 -2457.70525194 -4188.25830142 1730.55304948 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63.5764 63.6870 64.0952 64.4032 64.6212 64.9643 65.2514 65.7542 66.0866 66.4080 66.7649 66.9763 67.4061 67.5078 68.0080 68.4343 68.6990 68.7470 69.2511 69.3652 70.3014 70.3909 71.0659 71.1400 71.4860 71.7738 72.5927 73.1389 73.6575 73.8830 74.0544 74.3542 74.8085 75.3751 75.6753 75.8043 76.0786 76.4038 76.8166 77.2437 77.5333 78.0304 78.2663 78.4474 78.5343 78.8466 79.0566 79.2034 79.2872 79.8295 79.9698 80.3826 80.4982 80.8856 81.2190 81.3796 81.5654 82.1388 82.4898 82.6296 82.9024 83.1134 83.3266 83.5536 83.7622 83.9774 84.3623 84.5971 84.6443 84.9206 85.2129 85.3351 85.5284 85.5535 85.9364 86.2001 86.4588 86.7160 86.8211 87.1439 87.2834 87.5435 87.8959 88.0677 88.2226 88.4101 88.6257 88.7586 88.9709 89.1234 89.4517 89.5955 89.8699 90.1233 90.2463 90.3002 90.6086 91.1944 91.5461 91.7677 91.8533 92.2698 92.6074 92.9864 93.4204 93.5261 93.7854 93.9420 94.2438 94.3105 94.4319 94.5596 94.9009 95.3917 95.6474 95.6840 96.0507 96.0882 96.5747 96.7455 96.7768 96.9342 97.2446 97.7106 98.1233 98.4660 98.6086 98.9291 99.1517 99.4657 99.8146 100.0491 100.0925 100.5913 100.8712 101.2936 101.5851 101.7568 102.3801 102.6555 103.2144 103.6261 103.9162 104.1534 104.4543 104.7366 105.1816 105.1991 105.7213 106.0840 106.4356 106.5060 106.7338 106.8200 107.0018 107.2225 107.3826 107.9960 108.2646 108.5341 108.7360 109.1897 109.6465 109.7762 110.1604 110.2951 110.8299 111.2518 111.5718 111.8753 112.2095 112.3082 112.5574 112.9358 113.1932 113.3670 113.4177 113.9556 114.2497 114.6447 114.8018 115.2622 115.4972 115.5740 115.7813 116.0997 116.1898 116.3646 116.9959 117.1397 117.3307 117.5613 117.7787 118.0804 118.3904 118.8467 119.0574 119.1383 119.5855 119.9169 120.2777 120.5125 121.1548 121.4188 121.8185 122.3303 122.7033 123.4784 123.7733 124.0622 124.5655 125.0386 125.1578 125.5036 125.9690 126.4217 127.6240 127.9170 128.0634 128.4766 128.9062 129.2543 129.4260 129.7537 130.1243 130.9758 131.2790 131.3845 131.6724 131.9361 132.2135 132.5457 132.9370 133.1479 133.4193 133.6115 134.4674 134.7448 135.2535 135.6816 136.0296 137.0949 137.4180 138.2340 138.6616 138.8783 139.6363 140.1028 140.3762 141.0919 141.6240 141.8563 142.0376 142.1927 142.3737 142.5164 142.8655 143.1700 143.4542 143.6741 143.8000 144.5643 145.0316 145.4202 145.5892 145.8019 146.0385 146.1876 146.3730 146.5666 146.9489 147.3127 147.7756 147.9180 148.2018 148.4299 148.5366 149.0100 149.1622 149.3039 149.7858 150.0789 150.7396 151.2271 151.6345 152.2774 152.5294 152.7899 153.2552 153.7285 154.1942 154.3961 154.5976 154.7489 155.1218 155.4868 155.6357 156.2375 156.9087 157.2322 157.8507 157.9806 159.2375 159.6062 159.9582 160.7056 162.4634 162.8552 163.6062 165.0705 167.8302 168.7687 170.1464 170.8590 172.4489 174.7039 174.9007 176.7875 177.2202 177.9735 178.6282 179.7712 182.0692 184.3322 185.4336 185.7104 186.1702 186.6035 189.0066 190.0657 191.1747 192.4826 193.2533 196.3500 196.9568 199.9230 210.1074 212.4486 215.3198 257.2084 264.0594 275.5186 619.3850 622.1663 632.1211 633.2483 634.8501 635.4490 636.4012 642.0274 645.8060 649.9610 657.3859 893.8504 897.7746 1190.7583 1199.6721 1201.5321 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.805360 -0.404183 -0.438296 -0.380112 -0.092427 -0.162699 0.024264 0.349054 -0.076282 0.060479 -0.252628 -0.265963 -0.094456 -0.141868 -0.144901 -0.082620 0.086204 0.133175 0.085966 0.104800 0.093085 0.089147 0.108860 0.091955 0.137915 0.104918 0.130243 0.131010 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 15.1946 8.4042 8.4383 8.3801 7.0924 7.1627 5.9757 5.6509 6.0763 5.9395 6.2526 6.2660 6.0945 6.1419 6.1449 6.0826 0.9138 0.8668 0.9140 0.8952 0.9069 0.9109 0.8911 0.9080 0.8621 0.8951 0.8698 0.8690 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.4817 0.9460 1.4879 0.9512 1.4061 0.9783 0.9681 0 1 0 2 0 4 0 5 3 7 4 6 4 7 5 9 5 17 6 10 6 11 6 16 7 8 8 9 8 12 9 13 10 18 10 19 10 20 11 21 11 22 11 23 12 14 12 24 13 15 13 25 14 15 14 26 15 27 -0.013741603 -1121.761665722885 -5.38982 6.43215 1.04233 8.33617 -8.62050 -0.28432 1.70570 -1.07911 0.62659 1.24896 3.17461