Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 28 29 30 31 32 33 S S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:1.5011,.6933,1.0937;-3.4558,-.0982,.6559;.657,-.4853,-.3808;.9359,-1.9281,.2296;1.0791,-.2091,-1.7712;-1.2256,-.7141,1.9497;-1.0523,-.3378,-.3047;-1.8155,.2423,-1.4006;2.4319,1.928,.0795;-3.2656,-.1434,-1.1463;1.7241,3.2772,.0891;-1.7214,-.4424,.896;3.8394,2.0154,.649;.3355,3.2658,-.5265;.428,-3.1111,-.4001;1.3873,-3.6386,-1.4436;-1.4622,-.1423,-2.3542;-1.7071,1.3293,-1.4117;2.4734,1.5406,-.9392;-3.952,.5591,-1.6142;-3.4874,-1.1459,-1.5127;1.6751,3.6558,1.114;2.3599,3.9766,-.4634;4.4258,2.7334,.0728;4.3467,1.0534,.608;3.8336,2.3515,1.6867;.3549,2.8508,-1.5358;-.3544,2.6715,.0738;-.0713,4.2749,-.5873;.2893,-3.8303,.4062;-.5578,-2.9211,-.8359;1,-4.569,-1.8602;1.5188,-2.9291,-2.259;2.364,-3.8478,-1.0087; 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 988 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 781 ENuc 1702.5698175592 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 1.187e-04 Time for diagonalization 0.359 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.235 sec Total time needed 0.598 sec 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:1.5011,.6933,1.0937;-3.4558,-.0982,.6559;.657,-.4853,-.3808;.9359,-1.9281,.2296;1.0791,-.2091,-1.7712;-1.2256,-.7141,1.9497;-1.0523,-.3378,-.3047;-1.8155,.2423,-1.4006;2.4319,1.928,.0795;-3.2656,-.1434,-1.1463;1.7241,3.2772,.0891;-1.7214,-.4424,.896;3.8394,2.0154,.649;.3355,3.2658,-.5265;.428,-3.1111,-.4001;1.3873,-3.6386,-1.4436;-1.4622,-.1423,-2.3542;-1.7071,1.3293,-1.4117;2.4734,1.5406,-.9392;-3.952,.5591,-1.6142;-3.4874,-1.1459,-1.5127;1.6751,3.6558,1.114;2.3599,3.9766,-.4634;4.4258,2.7334,.0728;4.3467,1.0534,.608;3.8336,2.3515,1.6867;.3549,2.8508,-1.5358;-.3544,2.6715,.0738;-.0713,4.2749,-.5873;.2893,-3.8303,.4062;-.5578,-2.9211,-.8359;1,-4.569,-1.8602;1.5188,-2.9291,-2.259;2.364,-3.8478,-1.0087; 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 4 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:1.5011,.6933,1.0937;-3.4558,-.0982,.6559;.657,-.4853,-.3808;.9359,-1.9281,.2296;1.0791,-.2091,-1.7712;-1.2256,-.7141,1.9497;-1.0523,-.3378,-.3047;-1.8155,.2423,-1.4006;2.4319,1.928,.0795;-3.2656,-.1434,-1.1463;1.7241,3.2772,.0891;-1.7214,-.4424,.896;3.8394,2.0154,.649;.3355,3.2658,-.5265;.428,-3.1111,-.4001;1.3873,-3.6386,-1.4436;-1.4622,-.1423,-2.3542;-1.7071,1.3293,-1.4117;2.4734,1.5406,-.9392;-3.952,.5591,-1.6142;-3.4874,-1.1459,-1.5127;1.6751,3.6558,1.114;2.3599,3.9766,-.4634;4.4258,2.7334,.0728;4.3467,1.0534,.608;3.8336,2.3515,1.6867;.3549,2.8508,-1.5358;-.3544,2.6715,.0738;-.0713,4.2749,-.5873;.2893,-3.8303,.4062;-.5578,-2.9211,-.8359;1,-4.569,-1.8602;1.5188,-2.9291,-2.259;2.364,-3.8478,-1.0087; -1772.18722573 1702.56981756 -3474.75704329 -5824.72890452 2349.97186123 -3539.46251265 1767.27528691 2.00277939 75.000000583466 75.000000583466 150.000001166932 -116.184217702401 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 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74.8013 75.2241 75.3640 75.9685 76.0213 76.8969 77.4347 77.6429 78.0375 78.3853 78.8168 78.9094 79.0356 79.4658 79.7126 79.8645 79.9615 80.3732 80.4109 80.8511 81.1678 81.4970 81.7117 81.7774 81.9702 82.1836 82.4373 82.6443 82.9763 83.2143 83.3235 83.5267 83.7450 83.9602 84.0814 84.3966 84.5065 84.6818 84.9641 85.0299 85.2417 85.6641 85.7938 85.9702 86.1827 86.2239 86.3622 86.8339 87.1382 87.1812 87.2659 87.4086 87.5173 87.7512 87.8650 87.9159 88.4357 88.5555 88.7937 88.9798 89.1262 89.3567 89.7955 89.9013 89.9872 90.1294 90.3399 90.5493 91.0052 91.1948 91.2857 91.8495 92.2832 92.5869 92.6825 93.0683 93.1652 93.5557 93.5875 93.8494 93.9780 94.2548 94.3648 94.6290 94.9611 95.3714 95.8875 95.9835 96.3807 96.5719 96.7895 97.2475 97.3638 97.6535 97.8388 98.0232 98.5165 98.6288 98.9992 99.0226 99.1901 99.4717 99.7836 99.9731 100.2139 100.3626 100.6701 100.9583 101.3062 101.3847 101.6430 101.7645 102.1595 102.2986 102.4418 102.6730 103.0240 103.2040 103.3105 103.5136 103.8382 104.1200 104.8634 105.1104 105.2034 105.8136 106.5523 106.6652 106.9530 107.4331 107.6622 107.8415 108.0089 108.2434 108.5190 108.6246 108.7127 108.8729 109.2087 109.3467 109.7486 110.0396 110.1981 110.2723 110.5398 110.6806 110.9436 111.1474 111.2122 111.3233 111.5798 111.9119 112.0428 112.6502 112.6763 113.0436 113.3012 113.4823 113.6105 113.9628 114.1299 114.1570 114.4236 114.7651 114.8202 115.0846 115.1919 115.3286 115.7201 115.8539 116.6277 116.7808 116.9026 117.1694 117.4375 117.9627 117.9798 118.4036 118.7012 119.3404 119.4552 119.6331 119.8861 120.1540 120.3470 120.5773 121.1431 121.3543 121.6127 121.9257 122.0369 122.5830 122.7875 123.0935 123.7805 123.9918 124.2195 125.2004 126.5792 126.7448 126.7865 127.4509 127.5456 127.8573 128.4207 128.5262 128.8282 129.3632 129.8487 129.9548 130.0271 130.5603 130.9869 131.7463 131.9960 132.4904 132.8983 133.0051 133.3706 133.5357 133.8743 134.3060 134.6412 134.9683 135.2728 135.8483 135.9694 136.3956 137.0597 137.6723 138.1485 138.2513 138.8766 138.9940 140.0412 140.1991 140.6467 141.0727 141.4365 141.6112 142.2862 142.3995 142.4920 143.1640 143.5348 143.7167 144.0060 144.2628 144.5418 144.8537 145.0407 145.0941 145.3152 145.7744 146.1583 146.3788 146.6910 146.9101 147.1939 147.3894 147.8174 147.9247 148.0113 148.0507 148.4108 148.5697 148.7008 148.9208 149.3858 149.7057 149.8985 150.2691 150.6141 150.6864 150.9601 151.0052 151.7079 152.0773 152.3730 152.7107 152.8467 153.1879 153.5315 153.9569 154.1498 154.2053 154.9601 155.6737 156.0101 156.1015 156.3428 156.3524 156.6152 156.7183 156.9475 157.3527 157.7251 158.0171 158.2815 158.4558 159.2703 159.7139 160.4707 162.6723 162.8937 164.3576 166.2277 169.5723 171.2985 171.7758 173.8319 176.3677 176.7087 177.3349 177.7436 178.4159 179.9344 182.2205 182.7571 185.4372 186.3923 186.8915 187.8961 188.2588 188.4521 188.6966 189.0121 189.8814 190.1298 191.3116 191.9223 191.9971 192.7676 193.7863 195.3342 195.9392 196.3676 198.7982 200.3511 200.8621 216.8276 225.3402 238.0337 245.8715 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