Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0096,-1.2995,-1.393;-2.8514,.5507,-.6968;.2495,-.062,1.8195;1.0659,-.2892,.0873;2.4397,-1.1051,.0669;1.5158,1.0533,-.6631;-1.4918,-1.9002,-.5285;-2.7578,-1.2212,-1.0282;3.376,-1.0535,1.1495;.5793,2.1063,-.9141;-3.3003,.5418,1.0616;4.0887,.2762,1.2533;1.3456,3.3138,-1.3962;-3.1833,1.9502,1.6156;-1.3545,-1.7595,.5445;-1.5461,-2.974,-.7152;-3.6277,-1.7174,-.5889;-2.849,-1.3363,-2.1092;2.8625,-1.2908,2.0844;4.0819,-1.8564,.9397;-.1469,1.7721,-1.6581;.0258,2.3321,.0011;-4.3186,.1636,1.1709;-2.6237,-.1189,1.6041;4.5549,.5525,.3085;3.4096,1.0741,1.5516;4.8706,.2074,2.0103;2.0496,3.6659,-.6428;1.8977,3.0982,-2.3105;.6479,4.1236,-1.6095;-2.151,2.2956,1.5705;-3.8094,2.6543,1.0672;-3.496,1.97,2.6595; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1579.4962260388 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 1.710e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.371 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0096,-1.2995,-1.393;-2.8514,.5507,-.6968;.2495,-.062,1.8195;1.0659,-.2892,.0873;2.4397,-1.1051,.0669;1.5158,1.0533,-.6631;-1.4918,-1.9002,-.5285;-2.7578,-1.2212,-1.0282;3.376,-1.0535,1.1495;.5793,2.1063,-.9141;-3.3004,.5418,1.0616;4.0887,.2762,1.2533;1.3456,3.3138,-1.3962;-3.1833,1.9502,1.6156;-1.3545,-1.7595,.5445;-1.5461,-2.974,-.7152;-3.6277,-1.7174,-.5889;-2.849,-1.3363,-2.1093;2.8625,-1.2908,2.0844;4.0819,-1.8564,.9397;-.1469,1.7721,-1.6581;.0258,2.3321,.0011;-4.3187,.1636,1.1709;-2.6237,-.1189,1.6041;4.5549,.5525,.3085;3.4096,1.0741,1.5516;4.8706,.2074,2.0103;2.0496,3.6659,-.6428;1.8977,3.0982,-2.3105;.6479,4.1236,-1.6095;-2.151,2.2956,1.5705;-3.8094,2.6543,1.0672;-3.496,1.97,2.6595; 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 4 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0096,-1.2995,-1.393;-2.8514,.5507,-.6968;.2495,-.062,1.8195;1.0659,-.2892,.0873;2.4397,-1.1051,.0669;1.5158,1.0533,-.6631;-1.4918,-1.9002,-.5285;-2.7578,-1.2212,-1.0282;3.376,-1.0535,1.1495;.5793,2.1063,-.9141;-3.3003,.5418,1.0616;4.0887,.2762,1.2533;1.3456,3.3138,-1.3962;-3.1833,1.9502,1.6156;-1.3545,-1.7595,.5445;-1.5461,-2.974,-.7152;-3.6277,-1.7174,-.5889;-2.849,-1.3363,-2.1092;2.8625,-1.2908,2.0844;4.0819,-1.8564,.9397;-.1469,1.7721,-1.6581;.0258,2.3321,.0011;-4.3186,.1636,1.1709;-2.6237,-.1189,1.6041;4.5549,.5525,.3085;3.4096,1.0741,1.5516;4.8706,.2074,2.0103;2.0496,3.6659,-.6428;1.8977,3.0982,-2.3105;.6479,4.1236,-1.6095;-2.151,2.2956,1.5705;-3.8094,2.6543,1.0672;-3.496,1.97,2.6595; -2002.86425910 1579.49622604 -3582.36048514 -5902.40777156 2320.04728642 -4000.76987903 1997.90561993 2.00248192 72.999897398920 72.999897398920 145.999794797839 -120.693237545777 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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28.0575 28.4288 28.4597 28.7462 28.9991 29.1992 29.2333 29.4758 29.6129 29.8109 30.0582 30.0993 30.4782 30.5424 30.7022 30.9052 31.2083 31.4322 31.7524 31.8793 31.9911 32.0482 32.4248 32.6196 32.8560 33.0536 33.0865 33.3002 33.4024 33.6907 33.7851 33.9865 34.2537 34.3125 34.7344 34.8254 35.1634 35.2941 35.6443 35.7371 35.9630 36.1996 36.5754 36.7683 37.3988 37.4959 37.8222 38.0316 38.3919 38.7462 38.9570 39.2318 39.4869 39.8420 39.9136 40.1750 40.4919 40.5486 40.6625 40.9173 41.0107 41.1064 41.2348 41.3991 41.5283 41.6484 41.6972 41.8021 42.1253 42.2451 42.4358 42.5065 42.7139 42.8057 42.9245 43.0370 43.1887 43.3710 43.4571 43.6640 43.9534 44.0401 44.1722 44.3201 44.6460 44.9719 44.9892 45.2284 45.3575 45.4921 45.7338 45.8017 45.9536 46.0650 46.3122 46.4738 46.5940 46.9490 47.1133 47.5245 47.6741 47.7599 47.9118 48.1461 48.6948 48.7491 48.9706 49.2417 49.4593 49.6810 50.0188 50.3280 50.6550 50.7965 51.2991 51.3475 51.7002 51.8884 52.4729 52.6785 52.9945 53.2295 53.5659 53.8921 54.2354 54.5495 54.8678 55.0187 55.2988 55.8557 55.9868 56.3116 56.5609 56.7162 57.0417 57.2405 57.7984 57.9132 58.1288 58.5198 58.7155 59.2244 59.3931 59.7439 60.0313 60.4816 60.4893 61.0699 61.3959 61.5861 61.8296 62.2410 62.6109 63.0096 63.2410 63.8980 64.4761 64.5359 64.8236 65.3451 65.5427 66.3122 66.5308 66.9695 67.3813 67.8645 68.1693 68.4907 68.7711 69.1516 69.8456 70.1947 70.4517 70.9779 71.0261 71.3651 71.6779 71.8656 71.9193 72.2105 72.4449 72.6599 72.8033 73.2090 73.4354 73.4951 73.7362 73.8980 74.0448 74.5572 74.7535 75.3651 75.6646 75.8368 76.3667 76.5169 77.3653 77.5304 78.2215 78.5890 78.7992 79.1131 79.1409 79.3101 80.2225 80.3689 80.5114 80.7512 80.9273 81.1586 81.3569 81.7444 81.8842 82.3174 82.5410 82.7311 83.0211 83.0724 83.2465 83.6542 83.8585 83.9471 84.1702 84.4197 84.5960 85.0131 85.1700 85.2849 85.4106 85.6453 85.9499 86.0875 86.1807 86.4270 86.6362 86.8661 86.9606 87.4692 87.5894 87.8992 87.9737 87.9975 88.1390 88.2595 88.6813 89.0644 89.2415 89.4193 89.7561 89.8913 90.0258 90.3834 90.7462 90.7677 91.0238 91.3272 91.4072 91.8253 92.0740 92.2223 93.3666 93.6539 93.6819 93.8962 94.1444 94.3776 94.7107 94.9391 95.3161 96.9591 97.2133 97.3157 97.4916 97.8716 97.9153 98.0912 98.7786 98.8404 99.0280 99.2261 99.8456 99.9755 100.1975 100.3764 100.6057 100.7240 100.7481 101.1592 101.4787 101.6470 101.7999 101.8749 102.1745 102.5009 102.6408 103.0967 103.2212 103.8527 103.9988 104.3093 104.4253 104.6888 104.9827 105.2013 105.4272 105.7098 106.2018 106.4909 106.5496 106.8820 106.9876 107.3983 107.4947 107.8342 108.1325 108.6391 108.8601 109.1332 109.1858 109.7068 110.0066 110.2800 110.4189 110.7277 110.8491 111.0900 111.1272 111.2425 111.6549 111.7001 111.9904 112.0989 112.4021 112.6698 113.1216 113.3244 113.3751 113.5512 113.6493 113.8752 113.9474 114.2276 114.3685 114.5572 114.6038 115.0115 115.1575 115.3621 115.8733 116.5419 116.8059 117.1544 117.5215 117.8599 118.2903 118.3755 118.7423 118.8503 119.4636 119.6629 119.9821 120.1175 120.7578 120.8551 121.0778 121.4871 121.6136 122.3406 122.4004 122.4767 122.7290 122.9928 123.6778 124.3876 126.1694 126.8176 126.9572 126.9994 127.2418 127.5174 128.1201 128.2262 128.5268 129.1659 129.5487 130.2191 130.5710 130.8979 131.1529 131.6218 132.9994 133.2017 133.4958 133.6735 134.0785 134.2513 134.4981 134.7330 135.0950 135.1177 135.2418 135.5359 136.2746 136.3898 136.4340 137.1486 137.3231 138.2021 138.3936 138.4849 139.5521 141.4675 141.7381 142.6703 142.9664 143.0624 143.6911 143.7746 144.2952 144.4454 144.8914 145.2075 145.7539 147.1156 147.5742 147.7315 147.8231 148.0853 148.1275 148.1913 148.3985 148.5468 148.7744 149.1315 149.3041 149.6668 149.9060 150.0517 150.4930 150.5520 150.6184 150.6900 150.8931 151.1329 151.5421 151.8727 152.1847 152.6135 153.1647 153.3190 154.3261 154.7376 155.2784 155.7943 155.9955 156.3079 156.4461 156.5931 156.7964 157.1479 157.4381 157.8888 158.0670 158.1490 160.5526 162.3175 162.7850 163.9995 166.7076 167.6681 168.6222 169.2985 171.5270 173.1117 179.1815 183.1629 184.1308 184.7267 185.1674 187.1724 187.9661 188.0089 188.3359 188.9164 189.4508 189.6627 189.9764 190.4462 190.6682 191.1356 191.3927 192.0302 193.1825 193.3008 195.4660 197.5703 198.1457 200.0199 200.3223 202.1363 211.5364 219.6469 230.7785 246.8760 247.8464 249.6733 250.2714 255.4297 256.6372 258.9419 261.7975 263.2679 433.1473 523.0847 529.4871 541.2940 631.7242 633.9690 636.0806 636.4639 636.9080 645.8691 646.3184 646.5718 1203.0601 1204.1377 -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 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.143147 -0.110914 -0.423962 0.643165 -0.317501 -0.311495 -0.118806 -0.139424 0.008572 0.051108 -0.147689 -0.224473 -0.240072 -0.247919 0.102079 0.116056 0.096383 0.109847 0.090054 0.094802 0.086085 0.072931 0.098198 0.096311 0.089457 0.079519 0.082709 0.082225 0.086372 0.078122 0.083132 0.091711 0.086565 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 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 16.1431 16.1109 16.4240 14.3568 8.3175 8.3115 6.1188 6.1394 5.9914 5.9489 6.1477 6.2245 6.2401 6.2479 0.8979 0.8839 0.9036 0.8902 0.9099 0.9052 0.9139 0.9271 0.9018 0.9037 0.9105 0.9205 0.9173 0.9178 0.9136 0.9219 0.9169 0.9083 0.9134 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1431 -0.1109 -0.4240 0.6432 -0.3175 -0.3115 -0.1188 -0.1394 0.0086 0.0511 -0.1477 -0.2245 -0.2401 -0.2479 0.1021 0.1161 0.0964 0.1098 0.0901 0.0948 0.0861 0.0729 0.0982 0.0963 0.0895 0.0795 0.0827 0.0822 0.0864 0.0781 0.0831 0.0917 0.0866 2.2966 2.2094 2.0230 5.4116 2.1494 2.1225 3.8612 3.9841 3.9159 3.8778 3.9986 3.8873 3.9763 3.9341 1.0539 1.0130 1.0112 1.0083 1.0107 0.9900 1.0024 0.9999 1.0042 1.0025 1.0073 1.0217 1.0115 1.0068 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